TiB2
TiB2 has a DFT band gap of Metallic / not reported across 188 reported structures in 32 space groups; its reference structure is hexagonal (P6/mmm (No. 191)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TiB2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Metallic / not reported
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
188
3 databases, 32 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TiB2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for TiB2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.067 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | -10.310 | 4.51 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | -1.048 | — |
| — | — | 0.00 | 0.8324 | -0.234 | — |
| — | — | 0.00 | 1.6354 | 0.569 | — |
| — | — | 0.00 | 3.8241 | 2.757 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.19 |
| P-1 (No. 2) | triclinic | — | — | — | 4.52 |
| P21 (No. 4) | monoclinic | — | — | — | 2.32 |
| P1 (No. 1) | triclinic | — | — | — | 2.33 |
| P1 (No. 1) | triclinic | — | — | — | 4.39 |
| P1 (No. 1) | triclinic | — | — | — | 1.80 |
Intellectual Property
Patent Landscape
12 patents reference TiB2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4377463 | Controlled atmosphere processing of TiB.sub.2 /carbon composites | — | — |
| 11873549 | Shape memory alloy particle toughening of cast or additive manufactured Al—Cu—Mg—Ag—TiB2 | — | — |
| 4465581 | Composite of TiB.sub.2 -graphite | — | — |
| 4673550 | TiB.sub.2 -based materials and process of producing the same | — | — |
| 5837327 | Method for producing a TiB.sub.2 -based coating | — | — |
| 5933701 | Manufacture and use of ZrB.sub.2 /Cu or TiB.sub.2 /Cu composite electrodes | — | — |
| 6290748 | TiB2 particulate ceramic reinforced Al-alloy metal-matrix composites | — | — |
| 5397533 | Process for producing TiB.sub.2 -dispersed TiAl-based composite material | — | — |
| 4933308 | High strength high toughness TiB.sub.2 ceramics | — | — |
| 10378095 | TiB2 layers and manufacture thereof | — | — |
Reference
Frequently Asked Questions
Common questions about TiB2, answered from cross-validated data.
What is the band gap of TiB2?
The reported DFT structures of TiB2 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is TiB2 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is TiB2 thermodynamically stable?
Yes — TiB2 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of TiB2?
The reference structure of TiB2 is hexagonal symmetry, space group P6/mmm (No. 191).
What is the density of TiB2?
The computed density of the ground-state structure of TiB2 is 4.51 g/cm³.
How many polymorphs of TiB2 are known?
188 structures of TiB2 are reported across 3 databases, spanning 32 distinct space groups.
What elements does TiB2 contain?
TiB2 contains B and Ti (2 elements).
Where does the data for TiB2 come from?
TiB2 data is cross-referenced from oqmd, materials_project, jarvis, mpaloe, cod.
Explore
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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