Na3SbSe4
Na3SbSe4 is a thermodynamically stable semiconducting compound within the chalcogenide material class.
About Na3SbSe4
Na3SbSe4 is a semiconducting chalcogenide compound that sits firmly on the convex hull, indicating high thermodynamic stability. As a member of the broader family of chalcogenide-based materials, it represents a significant structural candidate for researchers investigating electronic and thermal transport properties.
Its structural diversity is highlighted by multiple reported configurations across major materials databases. This stability and structural variety make it an intriguing subject for studies focused on optimizing semiconductor performance in energy-related applications.
Key Properties
Cross-validated computational properties for Na3SbSe4, aggregated across 5 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 Na3SbSe4. 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 Na3SbSe4, 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-43m (No. 217) | cubic | 0.99 | 0.0000 | -12.588 | 4.00 |
| — | — | 1.09 | 0.0130 | -0.773 | — |
| I-43m (No. 217) | cubic | 1.06 | 0.0334 | -0.769 | — |
| I-43m (No. 217) | cubic | — | — | — | 3.98 |
| I-43m (No. 217) | cubic | — | — | — | 3.99 |
| I-43m (No. 217) | cubic | — | — | — | 3.88 |
| I-43m (No. 217) | cubic | — | — | — | 4.01 |
Applications
Where Na3SbSe4 is used.
Frequently Asked Questions
Common questions about Na3SbSe4, answered from cross-validated data.
What is Na3SbSe4?
Na3SbSe4 is a thermodynamically stable semiconducting compound within the chalcogenide material class.
What is Na3SbSe4 used for?
What is the band gap of Na3SbSe4?
Is Na3SbSe4 a metal, semiconductor, or insulator?
Is Na3SbSe4 thermodynamically stable?
What is the crystal structure of Na3SbSe4?
What is the density of Na3SbSe4?
How many polymorphs of Na3SbSe4 are known?
What elements does Na3SbSe4 contain?
Where does the data for Na3SbSe4 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Unlike the classic bismuth-based thermoelectric standards such as Bi2Te3 or Sb2Te3, which are widely recognized for their narrow-gap semiconducting behavior, Na3SbSe4 offers a distinct chemical composition that expands the design space for chalcogenide materials. While siblings like Bi2Se3 are heavily studied for their topological properties, Na3SbSe4 provides a unique alkali-metal-containing framework that differentiates it from the binary and ternary tellurides and selenides typically found in high-efficiency thermoelectric research.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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