HfCrCuS4
HfCrCuS4 is a stable quaternary semiconducting sulfide compound composed of hafnium, chromium, copper, and sulfur.
About HfCrCuS4
HfCrCuS4 is a quaternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of hafnium, chromium, copper, and sulfur atoms.
This material is of interest to researchers investigating complex chalcogenide systems for their unique electronic properties. Its stability and composition make it a noteworthy subject for studies focused on the design of new functional semiconductors.
Key Properties
Cross-validated computational properties for HfCrCuS4, 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.
Reported Structures
Lowest-energy structures reported for HfCrCuS4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.00 | 0.0000 | -7.039 | 5.31 |
| Ima2 (No. 46) | orthorhombic | 0.28 | 0.0001 | -7.039 | 5.34 |
| I212121 (No. 24) | orthorhombic | 0.29 | 0.0017 | -7.037 | 5.35 |
| P2/m (No. 10) | monoclinic | 0.32 | 0.0704 | -6.969 | 5.44 |
| P2 (No. 3) | monoclinic | 0.42 | 0.0757 | -6.963 | 5.51 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0762 | -6.963 | 5.56 |
| Cm (No. 8) | monoclinic | 0.20 | 0.0770 | -6.962 | 5.53 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0995 | -6.939 | 5.59 |
| P1 (No. 1) | triclinic | 0.60 | 0.1375 | -6.902 | 5.29 |
| Pmmn (No. 59) | orthorhombic | 0.60 | 0.1493 | -6.890 | 5.26 |
| Pnma (No. 62) | orthorhombic | 1.16 | 0.1524 | -6.887 | 5.29 |
| Pm (No. 6) | monoclinic | 0.34 | 0.1865 | -6.853 | 5.47 |
Applications
Where HfCrCuS4 is used.
Frequently Asked Questions
Common questions about HfCrCuS4, answered from cross-validated data.
What is HfCrCuS4?
HfCrCuS4 is a stable quaternary semiconducting sulfide compound composed of hafnium, chromium, copper, and sulfur.
What is HfCrCuS4 used for?
What is the band gap of HfCrCuS4?
Is HfCrCuS4 a metal, semiconductor, or insulator?
Is HfCrCuS4 thermodynamically stable?
What is the crystal structure of HfCrCuS4?
What is the density of HfCrCuS4?
How many polymorphs of HfCrCuS4 are known?
What elements does HfCrCuS4 contain?
Where does the data for HfCrCuS4 come from?
How It Compares
As a quaternary sulfide, HfCrCuS4 occupies a specialized niche within the broader landscape of complex chalcogenide materials. It serves as a stable representative of multi-element sulfide systems, providing a foundation for understanding how the integration of transition metals and heavy elements influences electronic behavior in these frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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