In3S4
In3S4 is a metastable, metallic indium sulfide compound known for its structural complexity and diverse crystalline forms.
About In3S4
In3S4 is a metallic indium sulfide characterized by its metastable nature. It represents a complex phase within the indium-sulfur system, drawing significant interest due to its structural diversity and the presence of numerous reported configurations across various databases.
As a metallic compound, it exhibits distinct electronic properties that differentiate it from typical semiconducting sulfides. Its metastability suggests a delicate balance of bonding forces, making it a subject of fundamental research in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for In3S4, aggregated across 5 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 In3S4. 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 In3S4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0729 | -14.921 | 4.65 |
| P1 (No. 1) | Triclinic | — | — | — | 3.61 |
| Fd-3m (No. 227) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.12 |
| P1 (No. 1) | Triclinic | — | — | — | 5.04 |
| P1 (No. 1) | Triclinic | — | — | — | 6.05 |
| P1 (No. 1) | Triclinic | — | — | — | 4.80 |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.86 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.08 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 7.06 |
Frequently Asked Questions
Common questions about In3S4, answered from cross-validated data.
What is In3S4?
In3S4 is a metastable, metallic indium sulfide compound known for its structural complexity and diverse crystalline forms.
What is the band gap of In3S4?
Is In3S4 a metal, semiconductor, or insulator?
Is In3S4 thermodynamically stable?
What is the crystal structure of In3S4?
What is the density of In3S4?
How many polymorphs of In3S4 are known?
What elements does In3S4 contain?
Where does the data for In3S4 come from?
How It Compares
As a unique phase within the indium-sulfur system, In3S4 occupies a distinct position as a metastable metallic conductor, standing apart from the more common, stable semiconducting indium sulfides frequently utilized in optoelectronics.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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