Cu3SbS4
Cu3SbS4 has a DFT band gap of Metallic / not reported across 11 reported structures in 3 space groups; its lowest-energy polymorph is tetragonal (I-42m (No. 121)). Cross-validated across 3 computational databases.
CuSSb
At a glance
Key Properties
Cross-validated computational properties for Cu3SbS4, 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.
Metallic / not reported
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.
11
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cu3SbS4, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 0.00 | 0.0000 | -11.598 | 4.73 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0093 | -11.589 | 4.74 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.4831 | -11.115 | 3.22 |
| I-42m (No. 121) | Tetragonal | — | — | — | 4.61 |
| I-42m (No. 121) | Tetragonal | — | — | — | 4.77 |
| I-42m (No. 121) | Tetragonal | — | — | — | 4.73 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.78 |
| I-42m (No. 121) | — | — | — | — | — |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.62 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.74 |
Reference
Frequently Asked Questions
Common questions about Cu3SbS4, answered from cross-validated data.
What is the band gap of Cu3SbS4?
Cu3SbS4 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Cu3SbS4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Cu3SbS4 thermodynamically stable?
Yes — Cu3SbS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cu3SbS4?
The lowest-energy reported polymorph of Cu3SbS4 is tetragonal symmetry, space group I-42m (No. 121).
What is the density of Cu3SbS4?
The computed density of the ground-state structure of Cu3SbS4 is 4.73 g/cm³.
How many polymorphs of Cu3SbS4 are known?
11 structures of Cu3SbS4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Cu3SbS4 contain?
Cu3SbS4 contains Cu, S, and Sb (3 elements).
Where does the data for Cu3SbS4 come from?
Cu3SbS4 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
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