BiSe2Tl
BiSe2Tl has a DFT band gap of 0.23 eV across 8 reported structures in 3 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for BiSe2Tl, 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.
0.23 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.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BiSe2Tl, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.23 | 0.0000 | -35.589 | 7.88 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1678 | -35.421 | 8.18 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1994 | -35.389 | 8.04 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 1.4235 | -30.454 | 0.32 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 6.48 |
Reference
Frequently Asked Questions
Common questions about BiSe2Tl, answered from cross-validated data.
What is the band gap of BiSe2Tl?
BiSe2Tl has a DFT-computed band gap of 0.23 eV across 8 reported structures.
More questions
Is BiSe2Tl a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is BiSe2Tl thermodynamically stable?
Yes — BiSe2Tl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BiSe2Tl?
The lowest-energy reported polymorph of BiSe2Tl is trigonal symmetry, space group R-3m (No. 166).
What is the density of BiSe2Tl?
The computed density of the ground-state structure of BiSe2Tl is 7.88 g/cm³.
How many polymorphs of BiSe2Tl are known?
8 structures of BiSe2Tl are reported across 3 databases, spanning 3 distinct space groups.
What elements does BiSe2Tl contain?
BiSe2Tl contains Bi, Se, and Tl (3 elements).
Where does the data for BiSe2Tl come from?
BiSe2Tl data is cross-referenced from materials_project, alexandria, omat24.
Explore
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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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