B4Mo
B4Mo has a DFT band gap of Metallic / not reported across 33 reported structures in 12 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 B4Mo, 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.
0.258 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B4Mo, 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 | 0.2580 | -11.103 | 5.09 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.5323 | -10.828 | 5.76 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.67 |
| P2/m (No. 10) | Monoclinic | — | — | — | 2.70 |
| P2 (No. 3) | Monoclinic | — | — | — | 3.61 |
| P2/m (No. 10) | Monoclinic | — | — | — | 2.48 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.02 |
| P2 (No. 3) | Monoclinic | — | — | — | 3.62 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.59 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.07 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.63 |
Reference
Frequently Asked Questions
Common questions about B4Mo, answered from cross-validated data.
What is the band gap of B4Mo?
B4Mo is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is B4Mo a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is B4Mo thermodynamically stable?
B4Mo has a lowest energy above hull of 0.258 eV/atom (above hull).
What is the crystal structure of B4Mo?
The lowest-energy reported polymorph of B4Mo is hexagonal symmetry, space group P6/mmm (No. 191).
What is the density of B4Mo?
The computed density of the ground-state structure of B4Mo is 5.09 g/cm³.
How many polymorphs of B4Mo are known?
33 structures of B4Mo are reported across 3 databases, spanning 12 distinct space groups.
What elements does B4Mo contain?
B4Mo contains B and Mo (2 elements).
Where does the data for B4Mo come from?
B4Mo 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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