S3Ti
S3Ti has a DFT band gap of 0.23 eV across 5 reported structures in 3 space groups. Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for S3Ti, 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.
5
4 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of S3Ti. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Reference
Frequently Asked Questions
Common questions about S3Ti, answered from cross-validated data.
What is the band gap of S3Ti?
S3Ti has a DFT-computed band gap of 0.23 eV across 5 reported structures.
More questions
Is S3Ti a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is S3Ti thermodynamically stable?
Yes — S3Ti sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of S3Ti are known?
5 structures of S3Ti are reported across 4 databases, spanning 3 distinct space groups.
What elements does S3Ti contain?
S3Ti contains S and Ti (2 elements).
Where does the data for S3Ti come from?
S3Ti data is cross-referenced from latticegraph.
Explore
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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