CrB2
CrB2 has a DFT band gap of Metallic / not reported across 180 reported structures in 34 space groups; its lowest-energy polymorph is hexagonal (P6/mmm (No. 191)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CrB2, 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.
0.067 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
180
3 databases, 34 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CrB2, 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. |
|---|---|---|---|---|---|
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0671 | -10.185 | 5.32 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.44 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.51 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.65 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.36 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.10 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.88 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.02 |
| Cc (No. 9) | Monoclinic | — | — | — | 5.71 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.23 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.18 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.49 |
Reference
Frequently Asked Questions
Common questions about CrB2, answered from cross-validated data.
What is the band gap of CrB2?
CrB2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is CrB2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CrB2 thermodynamically stable?
CrB2 has a lowest energy above hull of 0.067 eV/atom (metastable).
What is the crystal structure of CrB2?
The lowest-energy reported polymorph of CrB2 is hexagonal symmetry, space group P6/mmm (No. 191).
What is the density of CrB2?
The computed density of the ground-state structure of CrB2 is 5.32 g/cm³.
How many polymorphs of CrB2 are known?
180 structures of CrB2 are reported across 3 databases, spanning 34 distinct space groups.
What elements does CrB2 contain?
CrB2 contains B and Cr (2 elements).
Where does the data for CrB2 come from?
CrB2 data is cross-referenced from materials_project, mpaloe.
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Related Compounds
Other Transition-Metal Borides 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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