NaSbS2
Sodium thioantimonate is a crystalline semiconductor material composed of sodium, antimony, and sulfur. It is primarily studied for its potential utility in optoelectronic devices and as a component in advanced battery technologies.
NaSSb
Overview
Key Properties
Cross-validated computational properties for NaSbS2, 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.
0.12–0.89 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.
16
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaSbS2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.89 | 0.0000 | -12.130 | 3.58 |
| C2/m (No. 12) | monoclinic | 0.45 | 0.0232 | -12.107 | 3.60 |
| I41/amd (No. 141) | tetragonal | 0.12 | 0.0468 | -12.083 | 3.86 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1167 | -12.013 | 3.98 |
| I41/amd (No. 141) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.60 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.07 |
Uses
Applications
Where NaSbS2 is used.
Semiconductor researchPhotovoltaic developmentSolid-state battery electrolyte studies
Reference
Frequently Asked Questions
Common questions about NaSbS2, answered from cross-validated data.
What is NaSbS2?
Sodium thioantimonate is a crystalline semiconductor material composed of sodium, antimony, and sulfur. It is primarily studied for its potential utility in optoelectronic devices and as a component in advanced battery technologies.
More questions
What is NaSbS2 used for?
NaSbS2 is used in semiconductor research, photovoltaic development, and solid-state battery electrolyte studies.
What is the band gap of NaSbS2?
NaSbS2 has a DFT-computed band gap of 0.12–0.89 eV across 16 reported structures.
Is NaSbS2 a metal, semiconductor, or insulator?
With a band gap up to 0.89 eV it is a semiconductor.
Is NaSbS2 thermodynamically stable?
Yes — NaSbS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaSbS2?
The lowest-energy reported polymorph of NaSbS2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of NaSbS2?
The computed density of the ground-state structure of NaSbS2 is 3.58 g/cm³.
How many polymorphs of NaSbS2 are known?
16 structures of NaSbS2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does NaSbS2 contain?
NaSbS2 contains Na, S, and Sb (3 elements).
Where does the data for NaSbS2 come from?
NaSbS2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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