NaSe
NaSe is a thermodynamically stable semiconducting compound formed from sodium and selenium that exhibits significant structural diversity.
About NaSe
NaSe is a binary inorganic compound composed of sodium and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions. Its semiconducting electronic character makes it an intriguing subject for fundamental studies in solid-state physics and materials design. The compound is characterized by a high degree of structural complexity, evidenced by the extensive number of reported configurations across various crystallographic databases. This structural richness suggests a versatile bonding environment that warrants further investigation for potential electronic or optoelectronic utility.
Key Properties
Cross-validated computational properties for NaSe, 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 NaSe. 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 NaSe, 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. |
|---|---|---|---|---|---|
| — | — | 0.56 | 0.0000 | -0.889 | — |
| P63/mmc (No. 194) | hexagonal | 0.49 | 0.0000 | -9.938 | 3.36 |
| P63/mmc (No. 194) | hexagonal | 0.49 | 0.0000 | -0.903 | — |
| Cm (No. 8) | monoclinic | 0.07 | 0.0089 | -0.894 | — |
| — | — | 0.00 | 0.1686 | -0.720 | — |
| — | — | 0.00 | 0.2427 | -0.646 | — |
| — | — | 0.00 | 0.2777 | -0.611 | — |
| — | — | 0.00 | 0.2957 | -0.593 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.3662 | -0.537 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3747 | -0.528 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.4078 | -9.530 | 3.16 |
| — | — | 0.00 | 0.4267 | -0.462 | — |
Applications
Where NaSe is used.
Frequently Asked Questions
Common questions about NaSe, answered from cross-validated data.
What is NaSe?
NaSe is a thermodynamically stable semiconducting compound formed from sodium and selenium that exhibits significant structural diversity.
What is NaSe used for?
What is the band gap of NaSe?
Is NaSe a metal, semiconductor, or insulator?
Is NaSe thermodynamically stable?
What is the crystal structure of NaSe?
How many polymorphs of NaSe are known?
What elements does NaSe contain?
Where does the data for NaSe come from?
How It Compares
As a unique binary phase, NaSe serves as a foundational example of sodium-chalcogenide chemistry. Without direct structural siblings in this specific class, it stands as a primary reference point for understanding the interplay between alkali metals and selenium in forming stable, semiconducting architectures.
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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