SbSe2Tl
SbSe2Tl has a DFT band gap of 0.07–0.83 eV across 8 reported structures in 6 space groups; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for SbSe2Tl, 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.
0.07–0.83 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.
8
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SbSe2Tl, 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 | 0.83 | 0.0000 | -27.266 | 6.92 |
| Amm2 (No. 38) | orthorhombic | 0.07 | 0.0349 | -27.231 | 6.40 |
| Pm (No. 6) | monoclinic | 0.00 | 0.2499 | -27.016 | 7.06 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.2787 | -26.987 | 7.16 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.6504 | -26.616 | 5.72 |
| — | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| — | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about SbSe2Tl, answered from cross-validated data.
What is the band gap of SbSe2Tl?
SbSe2Tl has a DFT-computed band gap of 0.07–0.83 eV across 8 reported structures.
More questions
Is SbSe2Tl a metal, semiconductor, or insulator?
With a band gap up to 0.83 eV it is a semiconductor.
Is SbSe2Tl thermodynamically stable?
Yes — SbSe2Tl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SbSe2Tl?
The lowest-energy reported polymorph of SbSe2Tl is monoclinic symmetry, space group P21/m (No. 11).
What is the density of SbSe2Tl?
The computed density of the ground-state structure of SbSe2Tl is 6.92 g/cm³.
How many polymorphs of SbSe2Tl are known?
8 structures of SbSe2Tl are reported across 3 databases, spanning 6 distinct space groups.
What elements does SbSe2Tl contain?
SbSe2Tl contains Sb, Se, and Tl (3 elements).
Where does the data for SbSe2Tl come from?
SbSe2Tl data is cross-referenced from materials_project, alexandria, nomad.
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Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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