NaTe3
NaTe3 is a thermodynamically stable semiconducting compound formed from sodium and tellurium that exhibits a wide range of structural configurations.
About NaTe3
NaTe3 is a binary inorganic compound consisting of sodium and tellurium. It is characterized by its semiconducting electronic nature, making it an interesting subject for studies into the transport properties of alkali metal tellurides.
The material is notable for its thermodynamic stability, as it sits on the convex hull. With numerous reported structures documented in research databases, it serves as a significant example of the structural complexity that can arise in simple binary systems.
Key Properties
Cross-validated computational properties for NaTe3, 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.
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 NaTe3. 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 NaTe3, 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. |
|---|---|---|---|---|---|
| — | — | 0.53 | 0.0000 | -0.411 | — |
| P-3c1 (No. 165) | trigonal | 0.51 | 0.0000 | -20.430 | 5.11 |
| — | — | 0.00 | 0.2584 | -0.153 | — |
| — | — | 0.00 | 0.2664 | -0.145 | — |
| — | — | 0.00 | 0.2676 | -0.144 | — |
| — | — | 0.00 | 0.4013 | -0.010 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.86 |
| R-3m (No. 166) | trigonal | — | — | — | 5.86 |
| P1 (No. 1) | triclinic | — | — | — | 5.47 |
| P-1 (No. 2) | triclinic | — | — | — | 3.71 |
| P-1 (No. 2) | triclinic | — | — | — | 5.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.97 |
Applications
Where NaTe3 is used.
Frequently Asked Questions
Common questions about NaTe3, answered from cross-validated data.
What is NaTe3?
NaTe3 is a thermodynamically stable semiconducting compound formed from sodium and tellurium that exhibits a wide range of structural configurations.
What is NaTe3 used for?
What is the band gap of NaTe3?
Is NaTe3 a metal, semiconductor, or insulator?
Is NaTe3 thermodynamically stable?
What is the crystal structure of NaTe3?
What is the density of NaTe3?
How many polymorphs of NaTe3 are known?
What elements does NaTe3 contain?
Where does the data for NaTe3 come from?
How It Compares
As a distinct binary phase within the sodium-tellurium system, NaTe3 represents a stable stoichiometry that highlights the diverse bonding arrangements possible between alkali metals and chalcogens.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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