CrB
CrB has a DFT band gap of Metallic / not reported across 233 reported structures in 32 space groups; its lowest-energy polymorph is tetragonal (I41/amd (No. 141)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CrB, 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
233
4 databases, 32 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CrB, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -11.621 | 6.36 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0101 | -11.611 | 6.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.97 |
| P1 (No. 1) | Triclinic | — | — | — | 6.21 |
| P1 (No. 1) | Triclinic | — | — | — | 6.03 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 2.83 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 4.08 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 4.57 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.65 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 6.08 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 6.44 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.07 |
Reference
Frequently Asked Questions
Common questions about CrB, answered from cross-validated data.
What is the band gap of CrB?
CrB is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is CrB a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CrB thermodynamically stable?
Yes — CrB sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CrB?
The lowest-energy reported polymorph of CrB is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of CrB?
The computed density of the ground-state structure of CrB is 6.36 g/cm³.
How many polymorphs of CrB are known?
233 structures of CrB are reported across 4 databases, spanning 32 distinct space groups.
What elements does CrB contain?
CrB contains B and Cr (2 elements).
Where does the data for CrB come from?
CrB data is cross-referenced from materials_project, mpaloe, jarvis.
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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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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