BMo2
BMo2 is a metastable transition-metal boride that displays metallic electronic properties.
About BMo2
BMo2 is a transition-metal boride characterized by its metallic electronic nature. As a metastable compound, it represents a complex phase within the molybdenum-boron system, offering unique insights into the bonding interactions between transition metals and light elements.
Its significance lies in its structural diversity, supported by a wealth of reported configurations across various databases. This material is primarily studied for its fundamental role in understanding the phase stability and electronic properties of metal-rich borides.
Key Properties
Cross-validated computational properties for BMo2, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BMo2. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BMo2, 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 | 0.0271 | -20.152 | 9.22 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 7.87 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.13 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.04 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.63 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.70 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.26 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.82 |
| Pc (No. 7) | Monoclinic | — | — | — | 7.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.56 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.87 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 7.02 |
Applications
Where BMo2 is used.
Frequently Asked Questions
Common questions about BMo2, answered from cross-validated data.
What is BMo2?
BMo2 is a metastable transition-metal boride that displays metallic electronic properties.
What is BMo2 used for?
What is the band gap of BMo2?
Is BMo2 a metal, semiconductor, or insulator?
Is BMo2 thermodynamically stable?
What is the crystal structure of BMo2?
What is the density of BMo2?
How many polymorphs of BMo2 are known?
What elements does BMo2 contain?
Where does the data for BMo2 come from?
How It Compares
Within the transition-metal borides class.
Within the diverse family of transition-metal borides, BMo2 occupies a distinct position compared to more stable phases like BMo or B2Mo. While siblings such as CrB4 exhibit different structural motifs and stoichiometry, BMo2 stands out due to its metastable nature and specific metallic character, which differentiates it from the broader range of binary boride phases.
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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