Mo4O8
Mo4O8 has a DFT band gap of 0.48–1.43 eV across 30 reported structures in 16 space groups; its lowest-energy polymorph is tetragonal (P42/mnm (No. 136)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mo4O8, 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.
0.48–1.43 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.
30
4 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo4O8, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -8.935 | 6.20 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0015 | -8.934 | 5.80 |
| Pnma (No. 62) | orthorhombic | 1.32 | 0.0800 | -8.855 | 5.09 |
| I4/m (No. 87) | tetragonal | 1.06 | 0.0825 | -8.853 | 4.61 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1940 | -8.741 | 6.46 |
| C2/m (No. 12) | monoclinic | 0.98 | 0.2099 | -8.725 | 5.11 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2108 | -8.725 | 4.44 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.2290 | -8.706 | 4.64 |
| Fddd (No. 70) | orthorhombic | 1.43 | 0.2295 | -8.706 | 4.64 |
| Fd-3m (No. 227) | cubic | 1.26 | 0.2421 | -8.693 | 4.51 |
| R-3m (No. 166) | trigonal | 0.91 | 0.2509 | -8.685 | 5.05 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2516 | -8.684 | 5.05 |
Reference
Frequently Asked Questions
Common questions about Mo4O8, answered from cross-validated data.
What is the band gap of Mo4O8?
Mo4O8 has a DFT-computed band gap of 0.48–1.43 eV across 30 reported structures.
More questions
Is Mo4O8 a metal, semiconductor, or insulator?
With a band gap up to 1.43 eV it is a semiconductor.
Is Mo4O8 thermodynamically stable?
Yes — Mo4O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo4O8?
The lowest-energy reported polymorph of Mo4O8 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Mo4O8?
The computed density of the ground-state structure of Mo4O8 is 6.20 g/cm³.
How many polymorphs of Mo4O8 are known?
30 structures of Mo4O8 are reported across 4 databases, spanning 16 distinct space groups.
What elements does Mo4O8 contain?
Mo4O8 contains Mo and O (2 elements).
Where does the data for Mo4O8 come from?
Mo4O8 data is cross-referenced from materials_project, aflow, cod.
Explore
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).
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