MoBr2
MoBr2 is a thermodynamically stable semiconducting compound formed from molybdenum and bromine atoms.
About MoBr2
MoBr2 is a thermodynamically stable inorganic compound composed of molybdenum and bromine. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental studies in transition metal halide chemistry. Its position on the convex hull underscores its structural integrity under standard conditions. The compound is characterized by a significant degree of structural diversity, as evidenced by numerous reported configurations in crystallographic databases. This structural richness suggests a complex bonding landscape that continues to attract researchers investigating the behavior of metal-halide frameworks.
Key Properties
Cross-validated computational properties for MoBr2, 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.
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 MoBr2. 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 MoBr2, 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. |
|---|---|---|---|---|---|
| — | — | 2.38 | 0.0000 | -0.888 | — |
| Cmce (No. 64) | orthorhombic | 2.15 | 0.0000 | -0.677 | — |
| Cmce (No. 64) | orthorhombic | 2.14 | 0.0000 | -5.753 | 4.64 |
| — | — | 0.00 | 0.7315 | -0.156 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.7944 | 0.118 | — |
| — | — | 0.00 | 1.0972 | 0.210 | — |
| — | — | 0.00 | 2.2697 | 1.382 | — |
| C2 (No. 5) | monoclinic | — | — | — | 8.20 |
| P1 (No. 1) | triclinic | — | — | — | 4.06 |
| P-1 (No. 2) | triclinic | — | — | — | 4.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.81 |
| P-1 (No. 2) | triclinic | — | — | — | 3.39 |
Applications
Where MoBr2 is used.
Frequently Asked Questions
Common questions about MoBr2, answered from cross-validated data.
What is MoBr2?
MoBr2 is a thermodynamically stable semiconducting compound formed from molybdenum and bromine atoms.
What is MoBr2 used for?
What is the band gap of MoBr2?
Is MoBr2 a metal, semiconductor, or insulator?
Is MoBr2 thermodynamically stable?
What is the crystal structure of MoBr2?
How many polymorphs of MoBr2 are known?
What elements does MoBr2 contain?
Where does the data for MoBr2 come from?
How It Compares
As a distinct molybdenum-based halide, MoBr2 represents a stable entry in the broader family of transition metal bromides. While many related metal halides are studied for their catalytic or electronic potential, this compound is notable for its confirmed thermodynamic stability, which facilitates its characterization and potential integration into specialized chemical research.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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