NaCrS2
NaCrS2 is a thermodynamically stable semiconducting compound composed of sodium, chromium, and sulfur.
About NaCrS2
NaCrS2 is a semiconducting ternary sulfide that maintains a position of thermodynamic stability on the convex hull. Its structural versatility is evidenced by a significant number of reported configurations across major materials databases, highlighting its importance in fundamental solid-state chemistry.
As a stable semiconductor, this compound serves as a valuable subject for investigating electronic and magnetic phenomena in transition metal sulfides. Its ability to adopt various structural arrangements makes it a compelling candidate for researchers exploring new functional materials.
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.
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 NaCrS2. 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 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. |
|---|---|---|---|---|---|
| — | — | 1.07 | 0.0000 | -1.111 | — |
| R-3m (No. 166) | trigonal | 1.07 | 0.0000 | -1.052 | — |
| R-3m (No. 166) | trigonal | 0.94 | 0.0000 | -6.010 | 3.24 |
| — | — | 1.17 | 0.0054 | -1.106 | — |
| P-3m1 (No. 164) | trigonal | 0.95 | 0.0084 | -6.001 | 3.22 |
| R-3m (No. 166) | trigonal | — | — | — | 3.27 |
| R-3m (No. 166) | trigonal | — | — | — | 3.32 |
| R-3m (No. 166) | trigonal | — | — | — | 3.25 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.21 |
| R-3m (No. 166) | trigonal | — | — | — | 3.26 |
| R-3m (No. 166) | trigonal | — | — | — | 3.18 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.15 |
Applications
Where NaCrS2 is used.
Frequently Asked Questions
Common questions about NaCrS2, answered from cross-validated data.
What is NaCrS2?
NaCrS2 is a thermodynamically stable semiconducting compound composed of sodium, chromium, and sulfur.
What is NaCrS2 used for?
What is the band gap of NaCrS2?
Is NaCrS2 a metal, semiconductor, or insulator?
Is NaCrS2 thermodynamically stable?
What is the crystal structure of NaCrS2?
How many polymorphs of NaCrS2 are known?
What elements does NaCrS2 contain?
Where does the data for NaCrS2 come from?
How It Compares
As a distinct ternary sulfide, NaCrS2 represents a stable and well-documented phase within the broader landscape of transition metal-based chalcogenides. It serves as a foundational example of how alkali metal incorporation can stabilize complex sulfide frameworks, providing a benchmark for the synthesis and characterization of related semiconducting materials.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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