CrPS3
CrPS3 is a metastable, semimetallic ternary sulfide that serves as an intriguing subject for research into the electronic properties of complex chalcogenides.
About CrPS3
CrPS3 is a complex ternary sulfide characterized by its near-zero-gap electronic structure. Its composition suggests a semimetallic nature, placing it in a unique position among transition metal-based chalcogenides where electronic behavior is highly sensitive to atomic arrangement.
Due to its position above the thermodynamic hull, this compound is considered metastable, which presents significant challenges for synthesis and long-term stability. Despite these hurdles, it remains a subject of interest for researchers investigating the limits of phase stability in layered-type inorganic materials.
Key Properties
Cross-validated computational properties for CrPS3, 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 CrPS3, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.10 | 0.2004 | -5.266 | 1.89 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 2.66 |
Applications
Where CrPS3 is used.
Frequently Asked Questions
Common questions about CrPS3, answered from cross-validated data.
What is CrPS3?
CrPS3 is a metastable, semimetallic ternary sulfide that serves as an intriguing subject for research into the electronic properties of complex chalcogenides.
What is CrPS3 used for?
What is the band gap of CrPS3?
Is CrPS3 a metal, semiconductor, or insulator?
Is CrPS3 thermodynamically stable?
What is the crystal structure of CrPS3?
What is the density of CrPS3?
How many polymorphs of CrPS3 are known?
What elements does CrPS3 contain?
Where does the data for CrPS3 come from?
How It Compares
As a member of the broader family of phosphorus trisulfides, CrPS3 occupies a distinct niche defined by its semimetallic character. Unlike more stable, wide-gap insulating members of the chalcogenide class, this material's proximity to the thermodynamic hull makes it a compelling case study for understanding the delicate balance between structural integrity and electronic conductivity.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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