HfB
HfB has a DFT band gap of Metallic / not reported across 265 reported structures in 40 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for HfB, aggregated across 4 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.
0.350 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
265
4 databases, 40 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfB, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.3499 | -26.713 | 11.10 |
| P1 (No. 1) | Triclinic | — | — | — | 9.44 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 10.23 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 8.61 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 12.22 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 11.07 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 11.23 |
| P1 (No. 1) | Triclinic | — | — | — | 11.18 |
| R-3m (No. 166) | Trigonal | — | — | — | 9.66 |
| R-3m (No. 166) | Trigonal | — | — | — | 8.83 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.95 |
Reference
Frequently Asked Questions
Common questions about HfB, answered from cross-validated data.
What is the band gap of HfB?
HfB is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is HfB a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is HfB thermodynamically stable?
HfB has a lowest energy above hull of 0.350 eV/atom (above hull).
What is the crystal structure of HfB?
The lowest-energy reported polymorph of HfB is cubic symmetry, space group Fm-3m (No. 225).
What is the density of HfB?
The computed density of the ground-state structure of HfB is 11.10 g/cm³.
How many polymorphs of HfB are known?
265 structures of HfB are reported across 4 databases, spanning 40 distinct space groups.
What elements does HfB contain?
HfB contains B and Hf (2 elements).
Where does the data for HfB come from?
HfB data is cross-referenced from materials_project, mpaloe.
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Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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