B5Mo2
B5Mo2 has a DFT band gap of Metallic / not reported across 28 reported structures in 8 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for B5Mo2, 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.
0.435 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B5Mo2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.4355 | -12.646 | 6.91 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.7974 | -12.284 | 6.01 |
| R-3m (No. 166) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.67 |
| R3m (No. 160) | Trigonal | — | — | — | 6.10 |
| R-3m (No. 166) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 6.22 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.47 |
| P1 (No. 1) | Triclinic | — | — | — | 7.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.00 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.58 |
Reference
Frequently Asked Questions
Common questions about B5Mo2, answered from cross-validated data.
What is the band gap of B5Mo2?
B5Mo2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is B5Mo2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is B5Mo2 thermodynamically stable?
B5Mo2 has a lowest energy above hull of 0.435 eV/atom (above hull).
What is the crystal structure of B5Mo2?
The lowest-energy reported polymorph of B5Mo2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of B5Mo2?
The computed density of the ground-state structure of B5Mo2 is 6.91 g/cm³.
How many polymorphs of B5Mo2 are known?
28 structures of B5Mo2 are reported across 4 databases, spanning 8 distinct space groups.
What elements does B5Mo2 contain?
B5Mo2 contains B and Mo (2 elements).
Where does the data for B5Mo2 come from?
B5Mo2 data is cross-referenced from materials_project, aflow, jarvis, 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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