Materials Database

Olivine-structured lithium transition-metal phosphates, the chemistry behind LiFePO4 (LFP) cells. Prized for thermal stability, long cycle life, and cobalt-free supply chains, with a flat ~3.4 V discharge plateau.

Layered rock-salt oxides spanning LiCoO2 through high-nickel NMC and NCA — the dominant cathode family in consumer electronics and electric vehicles. Energy density scales with nickel content at the cost of structural stability.

Three-dimensional spinel frameworks such as LiMn2O4 and the high-voltage LiNi0.5Mn1.5O4, offering fast Li-ion diffusion and low-cost manganese chemistry for power-oriented cells.

P2- and O3-type layered NaxMO2 oxides, the leading cathode family for sodium-ion batteries. Earth-abundant Mn- and Fe-based variants trade some energy density for dramatic cost and supply-chain advantages over lithium.

NASICON- and tavorite-structured vanadium phosphates such as Na3V2(PO4)3 and LiVPO4F, combining high operating voltage with exceptional rate capability for both lithium- and sodium-ion systems.

Sulfate-based polyanion cathodes including fluorosulfates and bisulfates, where the inductive effect of SO4 groups pushes transition-metal redox couples to higher voltages than oxide analogues.

Open-framework hexacyanometallates with large interstitial sites that reversibly host Na+ and K+ ions. Aqueous synthesis at room temperature makes them among the cheapest cathode chemistries under development.

Zero-strain titanium oxide anodes led by Li4Ti5O12 (LTO), which cycle tens of thousands of times without lattice fatigue. The ~1.5 V operating plateau eliminates lithium plating, enabling extreme fast charge.

Silicon and silicide phases offering ~10x the theoretical lithium capacity of graphite. Managing the ~300% lithiation volume swing — via alloying, oxides, or nanostructure — is the central engineering challenge.

Binary transition-metal oxides such as Co3O4, Fe3O4, and SnO2 that store charge through conversion reactions rather than intercalation, delivering 2-3x graphite's capacity at the cost of voltage hysteresis.

Cubic garnet oxides in the Li7La3Zr2O12 (LLZO) family — the leading oxide solid electrolytes for lithium-metal batteries, combining ~1 mS/cm ionic conductivity with electrochemical stability against lithium metal.

Sodium (and lithium) super-ionic conductors built on corner-sharing MO6/PO4 frameworks, such as Na3Zr2Si2PO12 and LiTi2(PO4)3. Stable in air and water, they anchor most solid-state sodium battery designs.

Thiophosphate and thio-LISICON conductors led by Li10GeP2S12, whose liquid-like ionic conductivities (>10 mS/cm) exceed organic electrolytes. Softness enables cold pressing, but air sensitivity complicates manufacturing.

Halide-substituted Li6PS5X (X = Cl, Br, I) argyrodites that pair sulfide-level conductivity with cheaper precursors than LGPS. The current front-runner chemistry for mass-produced solid-state cells.

Ternary lithium metal halides such as Li3YCl6 and Li3InCl6 that combine 4-5 V oxidative stability with ductility, re-emerging as catholyte materials for high-voltage solid-state batteries.

A-site-deficient perovskites in the (Li,La)TiO3 (LLTO) family with bulk ionic conductivities above 1 mS/cm. Grain-boundary resistance and Ti4+ reduction against lithium metal define their engineering limits.

Inverted-perovskite Li3OX (X = Cl, Br) phases with lightweight, lithium-rich lattices. Low melting points enable melt-processing routes unavailable to oxide ceramics.

Binary and ternary alloys of Pt, Pd, Ir, Ru, and Rh — the benchmark catalysts for fuel-cell oxygen reduction and hydrogen evolution. Alloying with base metals tunes d-band centers while stretching scarce PGM supply.

Rutile IrO2 and RuO2 plus earth-abundant Ni/Co/Fe oxides that drive the oxygen-evolution reaction in electrolyzers — the kinetic bottleneck of green hydrogen production.

Metallic phosphides such as Ni2P and CoP, leading PGM-free candidates for hydrogen evolution. Phosphorus sites moderate hydrogen binding much like the hollow sites of platinum.

Layered MX2 crystals (MoS2, WSe2) whose single layers transition to direct-gap semiconductors — a foundation for 2D electronics and edge-site HER catalysis alike.

AB2O4 spinels like NiCo2O4 and ZnFe2O4 with mixed-valence cation sites that shuttle oxygen redox chemistry — workhorses of air electrodes and low-cost electrolysis.

The ABO3 perovskite family — from ferroelectric BaTiO3 to catalytic LaNiO3 — arguably the most compositionally versatile structure type in materials science, hosting ferroelectricity, superconductivity, and ionic conduction.

Titanate perovskites including BaTiO3 — the original ferroelectric ceramic — and quantum-paraelectric SrTiO3. Multilayer ceramic capacitors built on this family are produced in the trillions annually.

Inorganic ABX3 halide perovskites such as CsPbI3 and CsSnI3, whose defect-tolerant band structures took photovoltaic efficiencies past 26% in a decade. Phase stability and lead-free substitution dominate current research.

Alkali niobates and bismuth titanates (KNbO3, Na0.5Bi0.5TiO3) developed to replace PZT under RoHS pressure. Polymorphic phase boundaries are engineered to recover lead-like piezoelectric coefficients.

Compound semiconductors pairing group-III metals with N, P, As, or Sb. Direct band gaps and high electron mobilities make GaN, GaAs, and InP the backbone of LEDs, RF power, and photonics.

Zinc and cadmium chalcogenides (ZnS, CdTe, ZnSe) with band gaps spanning the visible spectrum — the basis of thin-film photovoltaics, quantum dots, and scintillation detectors.

Ultra-wide-gap oxides led by beta-Ga2O3 (4.8 eV), whose breakdown fields triple those of SiC. Native substrates grown from melt promise kilovolt-class power devices at silicon-like cost.

Group-III and silicon nitrides spanning GaN power transistors, AlN heat spreaders, and Si3N4 photonic waveguides. Strong covalent bonding delivers wide gaps, hardness, and thermal stability.

Copper-based chalcogenide absorbers — CIGS and kesterite CZTS — with tunable direct gaps and proven >23% cell efficiency. Kesterites swap scarce indium for zinc and tin at some voltage penalty.

Degenerately doped oxides (ITO, FTO, AZO) that conduct like metals while passing visible light — the invisible electrodes in every display, touchscreen, and thin-film solar panel.

Tellurium-based chalcogenides on the GeTe-Sb2Te3 tie line (GST) that switch between amorphous and crystalline states in nanoseconds, storing data as resistance contrast in 3D memory arrays.

Bi2Te3-class layered chalcogenides, the only thermoelectrics in mass production. They dominate near-room-temperature Peltier cooling and energy harvesting with zT around 1.

CoSb3-type cage compounds whose voids accept rattler atoms that scatter phonons without degrading electron transport — the phonon-glass electron-crystal concept in practice.

Robust ternary intermetallics (TiNiSn, ZrCoSb) with 18 valence electrons, combining mechanical strength and thermal stability for vehicle and industrial waste-heat recovery above 600 K.

PbTe and its alloys, the chemistry that powered NASA's radioisotope generators. Band convergence and hierarchical nanostructuring have pushed zT beyond 2 at mid temperatures.

Layered copper-oxide superconductors — YBCO, BSCCO — with critical temperatures above liquid nitrogen. Coated-conductor tapes now feed compact fusion magnets and power transmission.

Iron pnictides and chalcogenides (LaFeAsO, FeSe) discovered in 2008 — the second high-Tc family. Their multiband physics and high critical fields suit high-field magnet wire.

Cr3Si-structure intermetallics including Nb3Sn, the workhorse of high-field superconducting magnets from MRI to ITER, carrying supercurrent at fields where NbTi fails.

Nd2Fe14B and SmCo5 intermetallics whose 4f-3d exchange coupling yields the strongest permanent magnets known — and one of the most strategically concentrated supply chains in clean energy.

X2YZ intermetallics with chemistry-tunable magnetism: half-metallic Co2MnSi for spintronics, Ni2MnGa for magnetic shape memory, and magnetocaloric variants for solid-state cooling.

Insulating iron oxides — NiZn and MnZn spinels, BaFe12O19 hexaferrite — that carry magnetic flux without eddy losses. By tonnage, the most-produced magnetic materials on earth.

Borides and carbides of Hf, Zr, and Ta with melting points beyond 3000 °C — candidate leading edges and propulsion liners for hypersonic flight where superalloys vaporize.

WC, SiC, and transition-metal carbides that anchor cutting tools, armor, and abrasives. SiC doubles as a power semiconductor; WC-Co cermets cut most of the world's machined metal.

Metallic ceramics (TiB2, ReB2, MgB2) combining metal-like conductivity with near-diamond hardness. TiB2 lines aluminum smelters; MgB2 superconducts at 39 K.

Nanolaminated Mn+1AXn carbides and nitrides (Ti3SiC2, Ti2AlC) that machine like metals yet resist oxidation like ceramics — and serve as parent crystals for MXene synthesis.

Framework aluminosilicates spanning feldspars, kaolin, and zeolite catalysts. Their charged frameworks and molecular-scale pores drive everything from FCC gasoline cracking to water softening.

Binary and ternary lithium-oxygen phases — Li2O, Li2O2, LiO2 — central to lithium-air battery chemistry, cathode coatings, and the interphases that form on every lithiated surface.

The broad MPO4 chemical space underlying battery cathodes, corrosion-resistant coatings, and proton conductors. Rigid phosphate polyanions buy thermal safety at a modest cost in electronic conductivity.

Stabilized zirconia (YSZ) and doped ceria (GDC), the oxide-ion electrolytes inside solid-oxide fuel cells, oxygen sensors, and electrolyzers. Aliovalent dopants create the vacancies that carry O2- current.

Metal and complex hydrides — MgH2, NaAlH4, LaNi5-based AB5 phases — that pack hydrogen at densities exceeding the liquid. Thermodynamic tuning toward room-temperature cycling remains the central challenge.

WO3, MoO3, V2O5, and Nb2O5 — layered d0 oxides whose reversible ion intercalation switches optical absorption (smart windows) and stores charge (pseudocapacitors).

High-thermal-conductivity nitrides — AlN, BN, Si3N4 — that move heat out of power electronics while insulating electrically. Hexagonal BN doubles as the dielectric of choice for 2D devices.