HfCrAgS4
HfCrAgS4 is a semiconducting quaternary sulfide compound that is predicted to be stable enough for laboratory synthesis.
About HfCrAgS4
HfCrAgS4 is a complex quaternary sulfide composed of silver, chromium, hafnium, and sulfur. As a semiconducting material, it represents an interesting intersection of transition metal and post-transition metal chemistry, offering unique electronic properties derived from its specific atomic arrangement.
This compound is considered near-hull stable, suggesting it is a viable target for experimental synthesis and characterization. Its structural diversity, evidenced by numerous reported configurations, makes it a compelling subject for researchers investigating new chalcogenide semiconductors for specialized applications.
Key Properties
Cross-validated computational properties for HfCrAgS4, aggregated across 2 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 HfCrAgS4. 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 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 |
| Imma (No. 74) | orthorhombic | 0.56 | 0.0169 | -1.020 | — |
| P2/m (No. 10) | monoclinic | 0.43 | 0.0211 | -1.015 | — |
| 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 |
| P2 (No. 3) | monoclinic | 0.48 | 0.0260 | -1.011 | — |
| 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 |
Applications
Where HfCrAgS4 is used.
Frequently Asked Questions
Common questions about HfCrAgS4, answered from cross-validated data.
What is HfCrAgS4?
HfCrAgS4 is a semiconducting quaternary sulfide compound that is predicted to be stable enough for laboratory synthesis.
What is HfCrAgS4 used for?
What is the band gap of HfCrAgS4?
Is HfCrAgS4 a metal, semiconductor, or insulator?
Is HfCrAgS4 thermodynamically stable?
What is the crystal structure of HfCrAgS4?
What is the density of HfCrAgS4?
How many polymorphs of HfCrAgS4 are known?
What elements does HfCrAgS4 contain?
Where does the data for HfCrAgS4 come from?
How It Compares
As a unique quaternary sulfide, HfCrAgS4 serves as a distinct entry point into the study of complex chalcogenides. Without direct structural siblings in this specific class, it stands as a standalone example of how combining these four elements can yield a stable semiconducting framework.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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