CrS
CrS is a metallic chromium sulfide compound that exhibits significant structural complexity despite its inherent thermodynamic instability.
About CrS
CrS is a metallic chromium sulfide compound characterized by its lack of a band gap. It exists as a complex material with a high degree of structural diversity, as evidenced by the hundreds of reported configurations found across major materials databases. Its electronic nature marks it as a conductor, distinguishing it from typical insulating sulfides.
Due to its position above the thermodynamic hull, CrS is generally considered an unstable phase under standard conditions. This metastability makes it a subject of significant interest for researchers studying phase transitions and synthetic pathways in transition metal chalcogenides.
Key Properties
Cross-validated computational properties for CrS, 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.
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 CrS. 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 CrS, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1253 | -7.598 | 4.89 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.17 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.75 |
| P1 (No. 1) | Triclinic | — | — | — | 3.33 |
| P1 (No. 1) | Triclinic | — | — | — | 3.46 |
| P1 (No. 1) | Triclinic | — | — | — | 5.02 |
| P1 (No. 1) | Triclinic | — | — | — | 4.74 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.44 |
| P63/mmc (No. 194) | — | — | — | — | — |
Applications
Where CrS is used.
Frequently Asked Questions
Common questions about CrS, answered from cross-validated data.
What is CrS?
CrS is a metallic chromium sulfide compound that exhibits significant structural complexity despite its inherent thermodynamic instability.
What is CrS used for?
What is the band gap of CrS?
Is CrS a metal, semiconductor, or insulator?
Is CrS thermodynamically stable?
What is the crystal structure of CrS?
What is the density of CrS?
How many polymorphs of CrS are known?
What elements does CrS contain?
Where does the data for CrS come from?
How It Compares
As a metallic sulfide, CrS occupies a unique space in materials science where its structural instability challenges conventional synthesis, serving as a benchmark for understanding the limits of stable chromium-sulfur bonding.
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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