S6Ti2
S6Ti2 has a DFT band gap of 0.23 eV across 17 reported structures in 7 space groups; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for S6Ti2, 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.
0.23 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.
17
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for S6Ti2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.23 | 0.0000 | -6.419 | 3.12 |
| R3m (No. 160) | trigonal | 0.00 | 0.5418 | -5.877 | 1.89 |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | monoclinic | — | — | — | 1.65 |
| P21/m (No. 11) | — | — | — | — | — |
| Pm-3n (No. 223) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 3.74 |
| Pm-3n (No. 223) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about S6Ti2, answered from cross-validated data.
What is the band gap of S6Ti2?
S6Ti2 has a DFT-computed band gap of 0.23 eV across 17 reported structures.
More questions
Is S6Ti2 a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is S6Ti2 thermodynamically stable?
Yes — S6Ti2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of S6Ti2?
The lowest-energy reported polymorph of S6Ti2 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of S6Ti2?
The computed density of the ground-state structure of S6Ti2 is 3.12 g/cm³.
How many polymorphs of S6Ti2 are known?
17 structures of S6Ti2 are reported across 4 databases, spanning 7 distinct space groups.
What elements does S6Ti2 contain?
S6Ti2 contains S and Ti (2 elements).
Where does the data for S6Ti2 come from?
S6Ti2 data is cross-referenced from materials_project, aflow, cod, omat24.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- 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).
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