Bi7Cs3Se12
Bi7Cs3Se12 is a semiconducting bismuth-cesium-selenide compound being investigated as a potential stable alternative in photovoltaic material research.
About Bi7Cs3Se12
Bi7Cs3Se12 is a complex semiconducting compound composed of bismuth, cesium, and selenium. Its structural arrangement suggests it is a promising candidate for optoelectronic research, particularly within the broader context of halide perovskite-related materials where structural stability is a primary concern for device longevity.
As a near-hull material, this compound is considered a viable target for experimental synthesis. Its electronic properties and chemical composition make it an intriguing subject for those investigating alternative, lead-free semiconductors that could potentially overcome the toxicity challenges associated with traditional perovskite architectures.
Key Properties
Cross-validated computational properties for Bi7Cs3Se12, 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.
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 Bi7Cs3Se12. 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 Bi7Cs3Se12, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.61 | 0.0036 | -30.561 | 6.11 |
| — | — | — | — | — | 5.12 |
| Cm (No. 8) | monoclinic | — | — | — | 3.19 |
Applications
Where Bi7Cs3Se12 is used.
Frequently Asked Questions
Common questions about Bi7Cs3Se12, answered from cross-validated data.
What is Bi7Cs3Se12?
Bi7Cs3Se12 is a semiconducting bismuth-cesium-selenide compound being investigated as a potential stable alternative in photovoltaic material research.
What is Bi7Cs3Se12 used for?
What is the band gap of Bi7Cs3Se12?
Is Bi7Cs3Se12 a metal, semiconductor, or insulator?
Is Bi7Cs3Se12 thermodynamically stable?
What is the crystal structure of Bi7Cs3Se12?
What is the density of Bi7Cs3Se12?
How many polymorphs of Bi7Cs3Se12 are known?
What elements does Bi7Cs3Se12 contain?
Where does the data for Bi7Cs3Se12 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Unlike the widely studied CsPbBr3 or CsSnI3, which are classic halide perovskites, Bi7Cs3Se12 incorporates selenium to move toward chalcogenide-based frameworks. While its siblings often rely on halogen-metal bonds, this compound leverages the unique coordination chemistry of bismuth and selenium to achieve a distinct semiconducting profile that differentiates it from standard halide-based members like RbPbF3.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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