Cr2B
Cr2B has a DFT band gap of Metallic / not reported across 97 reported structures in 19 space groups; its lowest-energy polymorph is tetragonal (I4/mcm (No. 140)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cr2B, 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.
97
3 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cr2B, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0672 | -12.704 | 6.88 |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0676 | -12.704 | 6.88 |
| P1 (No. 1) | Triclinic | — | — | — | 5.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.64 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.52 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.06 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 4.70 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.86 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.60 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.92 |
Reference
Frequently Asked Questions
Common questions about Cr2B, answered from cross-validated data.
What is the band gap of Cr2B?
Cr2B is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Cr2B a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Cr2B thermodynamically stable?
Cr2B has a lowest energy above hull of 0.067 eV/atom (metastable).
What is the crystal structure of Cr2B?
The lowest-energy reported polymorph of Cr2B is tetragonal symmetry, space group I4/mcm (No. 140).
What is the density of Cr2B?
The computed density of the ground-state structure of Cr2B is 6.88 g/cm³.
How many polymorphs of Cr2B are known?
97 structures of Cr2B are reported across 3 databases, spanning 19 distinct space groups.
What elements does Cr2B contain?
Cr2B contains B and Cr (2 elements).
Where does the data for Cr2B come from?
Cr2B data is cross-referenced from materials_project, mpaloe.
Explore
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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