O2Sn1
O2Sn1 has a DFT band gap of 0.32–2.09 eV across 47 reported structures in 24 space groups; its lowest-energy polymorph is tetragonal (P42/mnm (No. 136)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O2Sn1, aggregated across 2 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.
0.32–2.09 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.
47
2 databases, 24 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O2Sn1, 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 | 0.65 | 0.0000 | -6.743 | 6.87 |
| Imma (No. 74) | orthorhombic | 0.63 | 0.0004 | -6.742 | 6.61 |
| Pnnm (No. 58) | orthorhombic | 0.81 | 0.0023 | -6.740 | 6.63 |
| Pbcn (No. 60) | orthorhombic | 0.85 | 0.0114 | -6.731 | 6.92 |
| Pbcn (No. 60) | orthorhombic | 0.96 | 0.0170 | -6.726 | 7.01 |
| I4/m (No. 87) | tetragonal | 1.80 | 0.0686 | -6.674 | 5.36 |
| Pnma (No. 62) | orthorhombic | 1.23 | 0.0855 | -6.657 | 5.86 |
| I41/amd (No. 141) | tetragonal | 1.31 | 0.0874 | -6.655 | 6.10 |
| Pa-3 (No. 205) | cubic | 0.59 | 0.1006 | -6.642 | 7.22 |
| Pbca (No. 61) | orthorhombic | 1.17 | 0.1341 | -6.609 | 7.28 |
| R-3m (No. 166) | trigonal | 1.93 | 0.1533 | -6.589 | 5.75 |
| R3m (No. 160) | trigonal | 1.60 | 0.1574 | -6.585 | 6.14 |
Reference
Frequently Asked Questions
Common questions about O2Sn1, answered from cross-validated data.
What is the band gap of O2Sn1?
O2Sn1 has a DFT-computed band gap of 0.32–2.09 eV across 47 reported structures.
More questions
Is O2Sn1 a metal, semiconductor, or insulator?
With a band gap up to 2.09 eV it is a semiconductor.
Is O2Sn1 thermodynamically stable?
Yes — O2Sn1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O2Sn1?
The lowest-energy reported polymorph of O2Sn1 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of O2Sn1?
The computed density of the ground-state structure of O2Sn1 is 6.87 g/cm³.
How many polymorphs of O2Sn1 are known?
47 structures of O2Sn1 are reported across 2 databases, spanning 24 distinct space groups.
What elements does O2Sn1 contain?
O2Sn1 contains O and Sn (2 elements).
Where does the data for O2Sn1 come from?
O2Sn1 data is cross-referenced from materials_project.
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).
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