NaSe2
NaSe2 is a thermodynamically stable semiconducting compound formed from sodium and selenium.
About NaSe2
NaSe2 is a binary compound composed of sodium and selenium that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its chemical system. Its stability makes it a subject of significant interest for researchers investigating the fundamental properties of alkali metal chalcogenides. With a high volume of reported structures across multiple databases, this material is well-documented in computational studies. Its electronic character suggests potential utility in specialized semiconductor applications where specific band structures are required for device performance.
Key Properties
Cross-validated computational properties for NaSe2, 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 NaSe2. 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 NaSe2, 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. |
|---|---|---|---|---|---|
| — | — | 1.20 | 0.0000 | -0.614 | — |
| I-42d (No. 122) | tetragonal | 1.19 | 0.0000 | -11.415 | 3.78 |
| I-42d (No. 122) | tetragonal | 1.16 | 0.0000 | -0.612 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0821 | -0.530 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1059 | -0.506 | — |
| — | — | 0.00 | 0.2091 | -0.404 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.2432 | -0.369 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.2843 | -0.328 | — |
| — | — | 0.00 | 0.3404 | -0.273 | — |
| — | — | 0.00 | 1.4601 | 0.847 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.63 |
| Cm (No. 8) | monoclinic | — | — | — | 3.14 |
Applications
Where NaSe2 is used.
Frequently Asked Questions
Common questions about NaSe2, answered from cross-validated data.
What is NaSe2?
NaSe2 is a thermodynamically stable semiconducting compound formed from sodium and selenium.
What is NaSe2 used for?
What is the band gap of NaSe2?
Is NaSe2 a metal, semiconductor, or insulator?
Is NaSe2 thermodynamically stable?
What is the crystal structure of NaSe2?
What is the density of NaSe2?
How many polymorphs of NaSe2 are known?
What elements does NaSe2 contain?
Where does the data for NaSe2 come from?
How It Compares
As a thermodynamically stable member of the sodium-selenium system, NaSe2 serves as a foundational reference point for understanding the phase space of alkali metal selenides. It occupies a distinct position in the chemical landscape, providing a stable baseline for comparing other complex or metastable chalcogenide phases that may exist within the same elemental family.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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