NaSbSe2
NaSbSe2 is a stable, semiconducting ternary chalcogenide material utilized in the study and development of thermoelectric energy conversion technologies.
About NaSbSe2
NaSbSe2 is a semiconducting ternary chalcogenide that sits securely on the thermodynamic convex hull. Its stable crystal structure makes it a compelling subject for researchers investigating efficient energy conversion materials within the broader family of bismuth-related chalcogenides.
This compound is primarily studied for its potential in thermoelectric applications, where its electronic properties are leveraged to manage heat and electricity. Its structural stability ensures that it remains a reliable candidate for experimental synthesis and further characterization in solid-state physics.
Key Properties
Cross-validated computational properties for NaSbSe2, aggregated across 6 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 NaSbSe2. 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 NaSbSe2, 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 | 0.94 | 0.0000 | -0.701 | — |
| R-3m (No. 166) | trigonal | 0.64 | 0.0000 | -15.201 | 4.89 |
| — | — | 0.56 | 0.0000 | -0.684 | — |
| — | — | 0.00 | 0.0109 | -0.673 | — |
| — | — | 0.78 | 0.0110 | -0.673 | — |
| C2/c (No. 15) | monoclinic | 0.48 | 0.0127 | -0.688 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0804 | -0.621 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0811 | -15.120 | 5.03 |
| — | — | 1.01 | 0.1383 | -0.545 | — |
| — | — | 0.00 | 0.3746 | -0.309 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.02 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.20 |
Applications
Where NaSbSe2 is used.
Frequently Asked Questions
Common questions about NaSbSe2, answered from cross-validated data.
What is NaSbSe2?
NaSbSe2 is a stable, semiconducting ternary chalcogenide material utilized in the study and development of thermoelectric energy conversion technologies.
What is NaSbSe2 used for?
What is the band gap of NaSbSe2?
Is NaSbSe2 a metal, semiconductor, or insulator?
Is NaSbSe2 thermodynamically stable?
What is the crystal structure of NaSbSe2?
What is the density of NaSbSe2?
How many polymorphs of NaSbSe2 are known?
What elements does NaSbSe2 contain?
Where does the data for NaSbSe2 come from?
How It Compares
Within the bismuth chalcogenide thermoelectrics class.
Within the class of bismuth chalcogenides and related antimonides, NaSbSe2 functions as a distinct alternative to more traditional binary compounds like Bi2Te3 or Sb2Se3. While it shares the semiconducting nature of its siblings, its alkali-metal integration sets it apart from the heavy-metal-rich compositions of Bi2Se3 or the phase-change characteristics found in Ge2Sb2Te5, offering a unique structural framework for tuning thermoelectric performance.
Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- 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)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- 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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