O3W1
O3W1 has a DFT band gap of 0.34–2.66 eV across 45 reported structures in 21 space groups; its lowest-energy polymorph is orthorhombic (Pbcn (No. 60)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O3W1, 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.
0.34–2.66 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.
45
3 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O3W1, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 1.36 | 0.0000 | -9.141 | 6.71 |
| Pbcm (No. 57) | orthorhombic | 1.26 | 0.0001 | -9.141 | 6.66 |
| P-1 (No. 2) | triclinic | 1.45 | 0.0003 | -9.141 | 6.76 |
| Cmcm (No. 63) | orthorhombic | 1.27 | 0.0005 | -9.141 | 6.66 |
| P4/nmm (No. 129) | tetragonal | 1.15 | 0.0059 | -9.135 | 6.88 |
| P4/ncc (No. 130) | tetragonal | 1.33 | 0.0060 | -9.135 | 7.11 |
| Pbcn (No. 60) | orthorhombic | 1.32 | 0.0062 | -9.135 | 6.68 |
| Pbcm (No. 57) | orthorhombic | 1.31 | 0.0062 | -9.135 | 6.65 |
| P-421m (No. 113) | tetragonal | 1.31 | 0.0064 | -9.135 | 6.66 |
| P-421m (No. 113) | tetragonal | 1.25 | 0.0066 | -9.135 | 6.88 |
| Pbcn (No. 60) | orthorhombic | 1.32 | 0.0070 | -9.134 | 6.67 |
| P21/c (No. 14) | monoclinic | 1.37 | 0.0071 | -9.134 | 6.70 |
Reference
Frequently Asked Questions
Common questions about O3W1, answered from cross-validated data.
What is the band gap of O3W1?
O3W1 has a DFT-computed band gap of 0.34–2.66 eV across 45 reported structures.
More questions
Is O3W1 a metal, semiconductor, or insulator?
With a band gap up to 2.66 eV it is a semiconductor.
Is O3W1 thermodynamically stable?
Yes — O3W1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O3W1?
The lowest-energy reported polymorph of O3W1 is orthorhombic symmetry, space group Pbcn (No. 60).
What is the density of O3W1?
The computed density of the ground-state structure of O3W1 is 6.71 g/cm³.
How many polymorphs of O3W1 are known?
45 structures of O3W1 are reported across 3 databases, spanning 21 distinct space groups.
What elements does O3W1 contain?
O3W1 contains O and W (2 elements).
Where does the data for O3W1 come from?
O3W1 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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