NaCrS2
Sodium chromium sulfide is a layered ternary chalcogenide material often studied for its magnetic and electronic properties. It serves as a model system for investigating low-dimensional magnetism and ion transport mechanisms in solid-state chemistry.
CrNaS
Overview
Key Properties
Cross-validated computational properties for NaCrS2, 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.
0.03–1.03 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaCrS2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.99 | 0.0000 | -6.010 | 3.24 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0000 | -6.395 | 2.89 |
| P-3m1 (No. 164) | trigonal | 1.03 | 0.0084 | -6.001 | 3.22 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0084 | -6.387 | 2.92 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0365 | -6.358 | 3.27 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0456 | -6.349 | 3.11 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0769 | -6.318 | 3.24 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1067 | -6.288 | 2.88 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.1173 | -6.278 | 3.01 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2193 | -6.176 | 2.59 |
| Pca21 (No. 29) | orthorhombic | 0.03 | 0.2208 | -6.174 | 3.19 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.20 |
Uses
Applications
Where NaCrS2 is used.
Battery electrode researchMagnetic materials studySolid-state physics research
Reference
Frequently Asked Questions
Common questions about NaCrS2, answered from cross-validated data.
What is NaCrS2?
Sodium chromium sulfide is a layered ternary chalcogenide material often studied for its magnetic and electronic properties. It serves as a model system for investigating low-dimensional magnetism and ion transport mechanisms in solid-state chemistry.
More questions
What is NaCrS2 used for?
NaCrS2 is used in battery electrode research, magnetic materials study, and solid-state physics research.
What is the band gap of NaCrS2?
NaCrS2 has a DFT-computed band gap of 0.03–1.03 eV across 18 reported structures.
Is NaCrS2 a metal, semiconductor, or insulator?
With a band gap up to 1.03 eV it is a semiconductor.
Is NaCrS2 thermodynamically stable?
Yes — NaCrS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaCrS2?
The lowest-energy reported polymorph of NaCrS2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of NaCrS2?
The computed density of the ground-state structure of NaCrS2 is 3.24 g/cm³.
How many polymorphs of NaCrS2 are known?
18 structures of NaCrS2 are reported across 3 databases, spanning 10 distinct space groups.
What elements does NaCrS2 contain?
NaCrS2 contains Cr, Na, and S (3 elements).
Where does the data for NaCrS2 come from?
NaCrS2 data is cross-referenced from materials_project, mpaloe, jarvis.
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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