O4Sn4
O4Sn4 has a DFT band gap of 0.41–1.64 eV across 32 reported structures in 12 space groups; its lowest-energy polymorph is tetragonal (P4/nmm (No. 129)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O4Sn4, 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.
0.41–1.64 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.
32
4 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O4Sn4, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.41 | 0.0000 | -6.108 | 6.29 |
| Cmce (No. 64) | orthorhombic | 0.52 | 0.0008 | -6.108 | 5.84 |
| Pmn21 (No. 31) | orthorhombic | 1.34 | 0.0714 | -6.037 | 5.57 |
| Cmc21 (No. 36) | orthorhombic | 1.64 | 0.1254 | -5.983 | 5.86 |
| P1 (No. 1) | triclinic | 0.53 | 0.1897 | -5.919 | 4.97 |
| P1 (No. 1) | triclinic | 0.52 | 0.1973 | -5.911 | 5.19 |
| P1 (No. 1) | triclinic | 0.44 | 0.2250 | -5.883 | 5.01 |
| P1 (No. 1) | triclinic | 0.48 | 0.2388 | -5.870 | 5.07 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4444 | -5.664 | 6.84 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.4455 | -5.663 | 6.85 |
| No. 0 | unknown | — | — | — | 3.20 |
| — | — | — | — | — | 5.46 |
Reference
Frequently Asked Questions
Common questions about O4Sn4, answered from cross-validated data.
What is the band gap of O4Sn4?
O4Sn4 has a DFT-computed band gap of 0.41–1.64 eV across 32 reported structures.
More questions
Is O4Sn4 a metal, semiconductor, or insulator?
With a band gap up to 1.64 eV it is a semiconductor.
Is O4Sn4 thermodynamically stable?
Yes — O4Sn4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O4Sn4?
The lowest-energy reported polymorph of O4Sn4 is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of O4Sn4?
The computed density of the ground-state structure of O4Sn4 is 6.29 g/cm³.
How many polymorphs of O4Sn4 are known?
32 structures of O4Sn4 are reported across 4 databases, spanning 12 distinct space groups.
What elements does O4Sn4 contain?
O4Sn4 contains O and Sn (2 elements).
Where does the data for O4Sn4 come from?
O4Sn4 data is cross-referenced from materials_project, cod, omat24, aflow.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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