Bi8Se12
Bi8Se12 has a DFT band gap of 0.38–0.96 eV across 9 reported structures in 5 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 4 computational databases.
Overview
Key Properties
Cross-validated computational properties for Bi8Se12, 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.
0.38–0.96 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.
9
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Bi8Se12, 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 | 0.38 | 0.0000 | -32.422 | 7.16 |
| Pnma (No. 62) | orthorhombic | 0.96 | 0.0147 | -32.407 | 7.40 |
| P42/nmc (No. 137) | tetragonal | 0.55 | 0.1481 | -32.274 | 6.52 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.6883 | -31.734 | 5.02 |
| No. 0 | unknown | — | — | — | 1.93 |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.93 |
| — | — | — | — | — | 5.54 |
| Pnma (No. 62) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Bi8Se12, answered from cross-validated data.
What is the band gap of Bi8Se12?
Bi8Se12 has a DFT-computed band gap of 0.38–0.96 eV across 9 reported structures.
More questions
Is Bi8Se12 a metal, semiconductor, or insulator?
With a band gap up to 0.96 eV it is a semiconductor.
Is Bi8Se12 thermodynamically stable?
Yes — Bi8Se12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Bi8Se12?
The lowest-energy reported polymorph of Bi8Se12 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Bi8Se12?
The computed density of the ground-state structure of Bi8Se12 is 7.16 g/cm³.
How many polymorphs of Bi8Se12 are known?
9 structures of Bi8Se12 are reported across 4 databases, spanning 5 distinct space groups.
What elements does Bi8Se12 contain?
Bi8Se12 contains Bi and Se (2 elements).
Where does the data for Bi8Se12 come from?
Bi8Se12 data is cross-referenced from materials_project, cod, aflow, 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).
- 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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