HfCrAgS4
This compound is a complex quaternary sulfide containing hafnium, chromium, silver, and sulfur. It is primarily studied in academic research for its potential electronic and structural properties within the field of solid-state chemistry.
AgCrHfS
Overview
Key Properties
Cross-validated computational properties for HfCrAgS4, 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.
0.34–0.97 eV
Range across DFT structures
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.
0.006 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
46
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfCrAgS4, 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 | 0.0057 | -6.802 | 5.38 |
| I212121 (No. 24) | orthorhombic | 0.76 | 0.0060 | -6.802 | 5.37 |
| P2 (No. 3) | monoclinic | 0.00 | 0.0211 | -6.787 | 5.38 |
| P2/m (No. 10) | monoclinic | 0.34 | 0.0221 | -6.786 | 5.38 |
| Cm (No. 8) | monoclinic | 0.92 | 0.0235 | -6.784 | 5.47 |
| P2/m (No. 10) | monoclinic | 0.85 | 0.0253 | -6.783 | 5.44 |
| P1 (No. 1) | triclinic | 0.93 | 0.0425 | -6.765 | 5.34 |
| Pmn21 (No. 31) | orthorhombic | 0.74 | 0.1036 | -6.704 | 5.76 |
| Pmc21 (No. 26) | orthorhombic | 0.76 | 0.1058 | -6.702 | 5.80 |
| Pmn21 (No. 31) | orthorhombic | 0.60 | 0.1108 | -6.697 | 5.80 |
| Pnma (No. 62) | orthorhombic | 0.97 | 0.1174 | -6.690 | 5.75 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1202 | -6.688 | 5.68 |
Uses
Applications
Where HfCrAgS4 is used.
Solid-state materials researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about HfCrAgS4, answered from cross-validated data.
What is HfCrAgS4?
This compound is a complex quaternary sulfide containing hafnium, chromium, silver, and sulfur. It is primarily studied in academic research for its potential electronic and structural properties within the field of solid-state chemistry.
More questions
What is HfCrAgS4 used for?
HfCrAgS4 is used in solid-state materials research and fundamental crystallographic studies.
What is the band gap of HfCrAgS4?
HfCrAgS4 has a DFT-computed band gap of 0.34–0.97 eV across 46 reported structures.
Is HfCrAgS4 a metal, semiconductor, or insulator?
With a band gap up to 0.97 eV it is a semiconductor.
Is HfCrAgS4 thermodynamically stable?
HfCrAgS4 has a lowest energy above hull of 0.006 eV/atom (near hull (likely stable)).
What is the crystal structure of HfCrAgS4?
The lowest-energy reported polymorph of HfCrAgS4 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of HfCrAgS4?
The computed density of the ground-state structure of HfCrAgS4 is 5.38 g/cm³.
How many polymorphs of HfCrAgS4 are known?
46 structures of HfCrAgS4 are reported across 3 databases, spanning 13 distinct space groups.
What elements does HfCrAgS4 contain?
HfCrAgS4 contains Ag, Cr, Hf, and S (4 elements).
Where does the data for HfCrAgS4 come from?
HfCrAgS4 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze HfCrAgS4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →