Cr2CuS4
Copper(I) chromium(III) sulfide
This compound is a ternary sulfide material that belongs to the thiospinel structural family. It is primarily studied for its magnetic and electronic properties in solid-state physics research.
CrCuS
Overview
Key Properties
Cross-validated computational properties for Cr2CuS4, 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.
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.
28
4 databases, 6 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cr2CuS4. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Cr2CuS4, 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 | 0.0000 | -6.629 | 4.13 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0999 | -6.529 | 4.20 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.1095 | -6.519 | 4.25 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1372 | -6.492 | 4.60 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1728 | -6.456 | 4.06 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2016 | -6.427 | 4.32 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2092 | -6.420 | 4.35 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2097 | -6.419 | 3.69 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.01 |
| Fd-3m (No. 227) | cubic | — | — | — | 1.10 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.56 |
Uses
Applications
Where Cr2CuS4 is used.
Magnetic materials researchSemiconductor studiesSolid-state chemistry investigations
Reference
Frequently Asked Questions
Common questions about Cr2CuS4, answered from cross-validated data.
What is Cr2CuS4?
This compound is a ternary sulfide material that belongs to the thiospinel structural family. It is primarily studied for its magnetic and electronic properties in solid-state physics research.
More questions
What is Cr2CuS4 used for?
Cr2CuS4 is used in magnetic materials research, semiconductor studies, and solid-state chemistry investigations.
What is the band gap of Cr2CuS4?
Cr2CuS4 is computed to be metallic (no band gap) in the reported DFT structures.
Is Cr2CuS4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Cr2CuS4 thermodynamically stable?
Yes — Cr2CuS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cr2CuS4?
The lowest-energy reported polymorph of Cr2CuS4 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of Cr2CuS4?
The computed density of the ground-state structure of Cr2CuS4 is 4.13 g/cm³.
How many polymorphs of Cr2CuS4 are known?
28 structures of Cr2CuS4 are reported across 4 databases, spanning 6 distinct space groups.
What elements does Cr2CuS4 contain?
Cr2CuS4 contains Cr, Cu, and S (3 elements).
Where does the data for Cr2CuS4 come from?
Cr2CuS4 data is cross-referenced from materials_project, mpaloe, cod, jarvis.
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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