Material Classes

Curated families of functional materials, each aggregating top compounds, cross-source DFT statistics, synthesis coverage, and related research.

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Batteries — Cathodes

Olivine Phosphate Cathodes

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.

879 compounds · e.g. LiFePO4
Layered Lithium Transition-Metal Oxides

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.

3,804 compounds · e.g. LiCoO2
Spinel Lithium Manganese Oxides

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.

1,417 compounds · e.g. LiMn2O4
Layered Sodium Transition-Metal Oxides

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.

2,446 compounds · e.g. NaCoO2
Vanadium Phosphate Cathodes

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.

440 compounds · e.g. Na3V2(PO4)3
Polyanion Sulfate Cathodes

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.

319 compounds · e.g. Li2Fe(SO4)2
Prussian Blue 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.

856 compounds · e.g. Na2MnFe(CN)6

Batteries — Anodes

Solid Electrolytes

Garnet Solid Electrolytes

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.

25 compounds · e.g. Li7La3Zr2O12
NASICON-Type Electrolytes

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.

1,375 compounds · e.g. Na3Zr2Si2PO12
Sulfide Solid Electrolytes

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.

351 compounds · e.g. Li10GeP2S12
Argyrodite Electrolytes

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.

12 compounds · e.g. Li6PS5Cl
Halide Solid Electrolytes

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.

465 compounds · e.g. Li3YCl6
Perovskite Lithium Conductors

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.

58 compounds · e.g. Li0.33La0.56TiO3
Antiperovskite Lithium Conductors

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

216 compounds · e.g. Li3OCl

Catalysis

Perovskites & Ferroelectrics

Semiconductors & Electronics

III-V Semiconductors

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.

614 compounds · e.g. GaN
II-VI Semiconductors

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.

311 compounds · e.g. ZnS
Wide-Bandgap Oxide Semiconductors

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.

191 compounds · e.g. Ga2O3
Nitride Semiconductors

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.

2,360 compounds · e.g. GaN
Chalcogenide Photovoltaic Absorbers

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.

1,161 compounds · e.g. CuInSe2
Transparent Conducting Oxides

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.

6,229 compounds · e.g. In2O3
Phase-Change Memory Materials

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.

8,600 compounds · e.g. Ge2Sb2Te5

Thermoelectrics

Superconductors

Magnetic Materials

Ceramics & Hard Materials

Energy & Functional Oxides

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