O6V4
O6V4 has a DFT band gap of 0.41–1.52 eV across 38 reported structures in 13 space groups; its lowest-energy polymorph is cubic (Ia-3 (No. 206)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O6V4, 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.
0.41–1.52 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.
38
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O6V4, 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. |
|---|---|---|---|---|---|
| Ia-3 (No. 206) | cubic | 0.00 | 0.0000 | -9.137 | 4.54 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0087 | -9.128 | 4.95 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0194 | -9.117 | 4.64 |
| Pbca (No. 61) | orthorhombic | 0.62 | 0.0307 | -9.106 | 4.70 |
| P21/m (No. 11) | monoclinic | 0.95 | 0.0606 | -9.076 | 4.74 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0834 | -9.053 | 4.72 |
| P1 (No. 1) | triclinic | 1.52 | 0.0859 | -9.051 | 4.76 |
| P21/c (No. 14) | monoclinic | 1.43 | 0.0954 | -9.042 | 4.21 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2355 | -8.901 | 4.10 |
| C2/c (No. 15) | monoclinic | 0.55 | 0.2458 | -8.891 | 4.45 |
| C2/c (No. 15) | monoclinic | 1.10 | 0.3085 | -8.828 | 3.34 |
| Cc (No. 9) | monoclinic | 0.41 | 0.7030 | -8.434 | 2.42 |
Reference
Frequently Asked Questions
Common questions about O6V4, answered from cross-validated data.
What is the band gap of O6V4?
O6V4 has a DFT-computed band gap of 0.41–1.52 eV across 38 reported structures.
More questions
Is O6V4 a metal, semiconductor, or insulator?
With a band gap up to 1.52 eV it is a semiconductor.
Is O6V4 thermodynamically stable?
Yes — O6V4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O6V4?
The lowest-energy reported polymorph of O6V4 is cubic symmetry, space group Ia-3 (No. 206).
What is the density of O6V4?
The computed density of the ground-state structure of O6V4 is 4.54 g/cm³.
How many polymorphs of O6V4 are known?
38 structures of O6V4 are reported across 4 databases, spanning 13 distinct space groups.
What elements does O6V4 contain?
O6V4 contains O and V (2 elements).
Where does the data for O6V4 come from?
O6V4 data is cross-referenced from materials_project, aflow, omat24, cod.
Explore
Related Compounds
Other Electrochromic and Refractory-Metal Oxides 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze O6V4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →