B2Hf2
B2Hf2 has a DFT band gap of Metallic / not reported across 60 reported structures in 14 space groups; its lowest-energy polymorph is cubic (Fm-3m (No. 225)). Cross-validated across 4 computational databases.
Overview
Key Properties
Cross-validated computational properties for B2Hf2, 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.
60
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B2Hf2, 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 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cmme (No. 67) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about B2Hf2, answered from cross-validated data.
What is the band gap of B2Hf2?
B2Hf2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is B2Hf2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is B2Hf2 thermodynamically stable?
B2Hf2 has a lowest energy above hull of 0.350 eV/atom (above hull).
What is the crystal structure of B2Hf2?
The lowest-energy reported polymorph of B2Hf2 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of B2Hf2?
The computed density of the ground-state structure of B2Hf2 is 11.10 g/cm³.
How many polymorphs of B2Hf2 are known?
60 structures of B2Hf2 are reported across 4 databases, spanning 14 distinct space groups.
What elements does B2Hf2 contain?
B2Hf2 contains B and Hf (2 elements).
Where does the data for B2Hf2 come from?
B2Hf2 data is cross-referenced from materials_project, aflow.
Explore
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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