NaS2
This compound is a binary inorganic material composed of sodium and sulfur. It is primarily studied in the context of advanced battery research and fundamental solid-state chemistry.
NaS
Overview
Key Properties
Cross-validated computational properties for NaS2, 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.
2.02 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.
71
3 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaS2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 2.02 | 0.0000 | -7.250 | 2.16 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.12 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.47 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 1.50 |
| P1 (No. 1) | Triclinic | — | — | — | 1.42 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.39 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.68 |
| P1 (No. 1) | Triclinic | — | — | — | 2.59 |
| P1 (No. 1) | Triclinic | — | — | — | 1.46 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.56 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.18 |
Uses
Applications
Where NaS2 is used.
Energy storage researchSolid-state electrolyte development
Reference
Frequently Asked Questions
Common questions about NaS2, answered from cross-validated data.
What is NaS2?
This compound is a binary inorganic material composed of sodium and sulfur. It is primarily studied in the context of advanced battery research and fundamental solid-state chemistry.
More questions
What is NaS2 used for?
NaS2 is used in energy storage research and solid-state electrolyte development.
What is the band gap of NaS2?
NaS2 has a DFT-computed band gap of 2.02 eV across 71 reported structures.
Is NaS2 a metal, semiconductor, or insulator?
With a band gap up to 2.02 eV it is a semiconductor.
Is NaS2 thermodynamically stable?
Yes — NaS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaS2?
The lowest-energy reported polymorph of NaS2 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of NaS2?
The computed density of the ground-state structure of NaS2 is 2.16 g/cm³.
How many polymorphs of NaS2 are known?
71 structures of NaS2 are reported across 3 databases, spanning 14 distinct space groups.
What elements does NaS2 contain?
NaS2 contains Na and S (2 elements).
Where does the data for NaS2 come from?
NaS2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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