BiSe
BiSe is a metallic bismuth chalcogenide compound that is considered thermodynamically accessible for synthesis and study in thermoelectric material development.
About BiSe
BiSe is a metallic bismuth chalcogenide that exists as a near-hull stable phase, suggesting it is a viable candidate for experimental synthesis and characterization. Its metallic electronic character distinguishes it from many of its semiconducting counterparts within the broader chalcogenide family.
As a member of the bismuth chalcogenide class, this compound is of significant interest for researchers investigating thermoelectric energy conversion and electronic transport properties. Its structural diversity is highlighted by the large number of reported configurations found in materials databases.
Key Properties
Cross-validated computational properties for BiSe, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BiSe. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BiSe, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0038 | -36.765 | 7.68 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1291 | -36.640 | 7.05 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1512 | -36.617 | 8.18 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1683 | -36.600 | 7.31 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2670 | -36.502 | 4.20 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2705 | -36.498 | 4.29 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2726 | -36.496 | 3.03 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.81 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.98 |
| P-6m2 (No. 187) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where BiSe is used.
Frequently Asked Questions
Common questions about BiSe, answered from cross-validated data.
What is BiSe?
BiSe is a metallic bismuth chalcogenide compound that is considered thermodynamically accessible for synthesis and study in thermoelectric material development.
What is BiSe used for?
What is the band gap of BiSe?
Is BiSe a metal, semiconductor, or insulator?
Is BiSe thermodynamically stable?
What is the crystal structure of BiSe?
What is the density of BiSe?
How many polymorphs of BiSe are known?
What elements does BiSe contain?
Where does the data for BiSe come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
While many members of the bismuth chalcogenide class, such as Bi2Se3 and Bi2Te3, are widely recognized as narrow-gap semiconductors essential for thermoelectric applications, BiSe exhibits a distinct metallic character. This sets it apart from the more common semiconducting phases, offering a unique electronic profile within the family that includes materials like Sb2Te3 and Ge2Sb2Te5.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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