B3Mo
B3Mo is a metallic transition-metal boride compound that is considered stable enough for potential synthesis and use in advanced material applications.
About B3Mo
B3Mo belongs to the transition-metal boride family, a class of materials recognized for their robust mechanical properties and metallic electronic character. As a near-hull stable compound, it represents a viable candidate for experimental synthesis and further investigation into its physical behavior.
This compound is of significant interest to materials scientists exploring the intersection of boron-rich frameworks and refractory metals. Its metallic nature suggests potential utility in high-performance applications where electrical conductivity and structural integrity are required simultaneously.
Key Properties
Cross-validated computational properties for B3Mo, 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 B3Mo. 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 B3Mo, 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 | 0.0025 | -12.362 | 5.82 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.53 |
| R3m (No. 160) | Trigonal | — | — | — | 5.67 |
| R3m (No. 160) | Trigonal | — | — | — | 4.10 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.47 |
| R3m (No. 160) | Trigonal | — | — | — | 5.21 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.30 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.33 |
| P1 (No. 1) | Triclinic | — | — | — | 3.34 |
| P1 (No. 1) | Triclinic | — | — | — | 6.32 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.37 |
Applications
Where B3Mo is used.
Frequently Asked Questions
Common questions about B3Mo, answered from cross-validated data.
What is B3Mo?
B3Mo is a metallic transition-metal boride compound that is considered stable enough for potential synthesis and use in advanced material applications.
What is B3Mo used for?
What is the band gap of B3Mo?
Is B3Mo a metal, semiconductor, or insulator?
Is B3Mo thermodynamically stable?
What is the crystal structure of B3Mo?
What is the density of B3Mo?
How many polymorphs of B3Mo are known?
What elements does B3Mo contain?
Where does the data for B3Mo come from?
How It Compares
Within the transition-metal borides class.
Within the diverse landscape of molybdenum-based borides, B3Mo occupies a unique structural niche compared to simpler phases like BMo or B2Mo. While siblings such as CrB4 exhibit different stoichiometry and bonding characteristics, B3Mo stands out for its specific boron-to-metal ratio, which influences its thermodynamic positioning and potential for specialized industrial applications.
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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