B3Cr2
B3Cr2 has a DFT band gap of Metallic / not reported across 5 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for B3Cr2, 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.
0.045 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.
5
4 databases, 4 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of B3Cr2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
aflow, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for B3Cr2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0455 | -10.754 | 5.87 |
| P-3m1 (No. 164) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.40 |
| P-3m1 (No. 164) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about B3Cr2, answered from cross-validated data.
What is the band gap of B3Cr2?
B3Cr2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is B3Cr2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is B3Cr2 thermodynamically stable?
B3Cr2 has a lowest energy above hull of 0.045 eV/atom (metastable).
What is the crystal structure of B3Cr2?
The lowest-energy reported polymorph of B3Cr2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of B3Cr2?
The computed density of the ground-state structure of B3Cr2 is 5.87 g/cm³.
How many polymorphs of B3Cr2 are known?
5 structures of B3Cr2 are reported across 4 databases, spanning 4 distinct space groups.
What elements does B3Cr2 contain?
B3Cr2 contains B and Cr (2 elements).
Where does the data for B3Cr2 come from?
B3Cr2 data is cross-referenced from materials_project, aflow, cod, nomad.
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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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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