Mo2O6
Mo2O6 has a DFT band gap of 0.52–1.95 eV across 28 reported structures in 9 space groups; its lowest-energy polymorph is monoclinic (Pc (No. 7)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mo2O6, 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.
0.52–1.95 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo2O6, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.83 | 0.0000 | -8.347 | 4.42 |
| P21/c (No. 14) | monoclinic | 1.37 | 0.0001 | -8.347 | 4.48 |
| P1 (No. 1) | triclinic | 1.82 | 0.0100 | -8.337 | 4.18 |
| Pnma (No. 62) | orthorhombic | 1.95 | 0.0276 | -8.319 | 4.66 |
| P21/m (No. 11) | monoclinic | 1.68 | 0.0279 | -8.319 | 4.68 |
| Cmcm (No. 63) | orthorhombic | 0.61 | 0.0530 | -8.294 | 4.71 |
| Pc (No. 7) | monoclinic | 0.77 | 0.0595 | -8.288 | 3.28 |
| Pc (No. 7) | monoclinic | 0.73 | 0.0596 | -8.287 | 3.91 |
| Pnma (No. 62) | orthorhombic | 0.54 | 0.1062 | -8.241 | 4.74 |
| P1 (No. 1) | triclinic | 1.65 | 0.1549 | -8.192 | 3.04 |
| Pc (No. 7) | monoclinic | 0.97 | 0.4927 | -7.854 | 4.37 |
| P1 (No. 1) | triclinic | 1.23 | 0.5260 | -7.821 | 3.07 |
Reference
Frequently Asked Questions
Common questions about Mo2O6, answered from cross-validated data.
What is the band gap of Mo2O6?
Mo2O6 has a DFT-computed band gap of 0.52–1.95 eV across 28 reported structures.
More questions
Is Mo2O6 a metal, semiconductor, or insulator?
With a band gap up to 1.95 eV it is a semiconductor.
Is Mo2O6 thermodynamically stable?
Yes — Mo2O6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo2O6?
The lowest-energy reported polymorph of Mo2O6 is monoclinic symmetry, space group Pc (No. 7).
What is the density of Mo2O6?
The computed density of the ground-state structure of Mo2O6 is 4.42 g/cm³.
How many polymorphs of Mo2O6 are known?
28 structures of Mo2O6 are reported across 4 databases, spanning 9 distinct space groups.
What elements does Mo2O6 contain?
Mo2O6 contains Mo and O (2 elements).
Where does the data for Mo2O6 come from?
Mo2O6 data is cross-referenced from materials_project, aflow, cod, omat24.
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Related Compounds
Other Conversion Oxide Anodes 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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