Bi2S3
Bismuthinite · Bismuth sulfide
Bismuthinite is a stable, semiconducting bismuth sulfide mineral widely studied for its potential in electronic and light-sensing applications.
About Bismuthinite
Bismuthinite is a naturally occurring, thermodynamically stable sulfide that crystallizes in a distinct orthorhombic structure. As a well-characterized semiconducting material, it has garnered significant attention for its potential in thin-film devices and energy conversion technologies.
Its electronic character makes it a subject of ongoing research for light-harvesting applications. Because it resides on the convex hull, it exhibits robust structural stability, which is essential for consistent performance in various electronic and sensing environments.
Key Properties
Cross-validated computational properties for Bismuthinite, 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 Bi2S3. 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 Bi2S3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.36 | 0.0000 | -28.636 | 6.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.33 |
| No. 0 | unknown | — | — | — | 1.92 |
| No. 0 | unknown | — | — | — | 1.85 |
| No. 0 | unknown | — | — | — | 1.95 |
| No. 0 | unknown | — | — | — | 1.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.62 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.22 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.50 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 7.81 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.99 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Bi2S3.
Applications
Where Bismuthinite is used.
Frequently Asked Questions
Common questions about Bismuthinite, answered from cross-validated data.
What is Bi2S3?
Bismuthinite is a stable, semiconducting bismuth sulfide mineral widely studied for its potential in electronic and light-sensing applications.
What is Bi2S3 used for?
What is the band gap of Bi2S3?
Is Bi2S3 a metal, semiconductor, or insulator?
Is Bi2S3 thermodynamically stable?
What is the crystal structure of Bi2S3?
What is the density of Bi2S3?
How many polymorphs of Bi2S3 are known?
How is Bi2S3 synthesized?
What elements does Bi2S3 contain?
Where does the data for Bi2S3 come from?
How It Compares
As a prominent binary sulfide, Bismuthinite serves as a foundational reference point for heavy-metal chalcogenides. It is distinguished by its high degree of structural data availability, reflecting its status as one of the most thoroughly documented compounds in its chemical family.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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