S3Ti3
S3Ti3 has a DFT band gap of 0.80 eV across 30 reported structures in 11 space groups; its lowest-energy polymorph is hexagonal (P-6m2 (No. 187)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for S3Ti3, 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.
0.80 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.
30
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for S3Ti3, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -7.736 | 4.46 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0652 | -7.671 | 4.46 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1394 | -7.596 | 4.35 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2715 | -7.464 | 4.33 |
| Pmmn (No. 59) | orthorhombic | 0.80 | 2.8514 | -4.884 | 0.02 |
| No. 0 | unknown | — | — | — | 1.14 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about S3Ti3, answered from cross-validated data.
What is the band gap of S3Ti3?
S3Ti3 has a DFT-computed band gap of 0.80 eV across 30 reported structures.
More questions
Is S3Ti3 a metal, semiconductor, or insulator?
With a band gap up to 0.80 eV it is a semiconductor.
Is S3Ti3 thermodynamically stable?
Yes — S3Ti3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of S3Ti3?
The lowest-energy reported polymorph of S3Ti3 is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of S3Ti3?
The computed density of the ground-state structure of S3Ti3 is 4.46 g/cm³.
How many polymorphs of S3Ti3 are known?
30 structures of S3Ti3 are reported across 3 databases, spanning 11 distinct space groups.
What elements does S3Ti3 contain?
S3Ti3 contains S and Ti (2 elements).
Where does the data for S3Ti3 come from?
S3Ti3 data is cross-referenced from materials_project, cod, aflow.
Explore
Related Compounds
Other Transition-Metal Dichalcogenides 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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