O40V16
O40V16 has a DFT band gap of 0.03–2.75 eV across 60 reported structures in 14 space groups; its lowest-energy polymorph is orthorhombic (Pmmn (No. 59)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O40V16, 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.
0.03–2.75 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
60
3 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O40V16, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.16 | 0.0000 | -8.419 | 3.44 |
| Pnma (No. 62) | orthorhombic | 1.87 | 0.0045 | -8.414 | 3.17 |
| Pnma (No. 62) | orthorhombic | 2.41 | 0.0090 | -8.410 | 2.98 |
| Pmmn (No. 59) | orthorhombic | 2.41 | 0.0091 | -8.410 | 2.30 |
| P21/m (No. 11) | monoclinic | 1.70 | 0.0106 | -8.408 | 3.75 |
| Pnma (No. 62) | orthorhombic | 2.56 | 0.0109 | -8.408 | 2.36 |
| Pnma (No. 62) | orthorhombic | 2.34 | 0.0140 | -8.405 | 3.40 |
| C2/m (No. 12) | monoclinic | 1.67 | 0.0251 | -8.394 | 3.47 |
| P2/c (No. 13) | monoclinic | 2.33 | 0.0260 | -8.393 | 2.81 |
| Cmcm (No. 63) | orthorhombic | 2.42 | 0.0328 | -8.386 | 2.97 |
| P21/c (No. 14) | monoclinic | 2.17 | 0.0342 | -8.385 | 2.71 |
| P-1 (No. 2) | triclinic | 2.46 | 0.0396 | -8.379 | 2.11 |
Reference
Frequently Asked Questions
Common questions about O40V16, answered from cross-validated data.
What is the band gap of O40V16?
O40V16 has a DFT-computed band gap of 0.03–2.75 eV across 60 reported structures.
More questions
Is O40V16 a metal, semiconductor, or insulator?
With a band gap up to 2.75 eV it is a semiconductor.
Is O40V16 thermodynamically stable?
Yes — O40V16 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O40V16?
The lowest-energy reported polymorph of O40V16 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of O40V16?
The computed density of the ground-state structure of O40V16 is 3.44 g/cm³.
How many polymorphs of O40V16 are known?
60 structures of O40V16 are reported across 3 databases, spanning 14 distinct space groups.
What elements does O40V16 contain?
O40V16 contains O and V (2 elements).
Where does the data for O40V16 come from?
O40V16 data is cross-referenced from materials_project.
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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).
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