La1Na1Se2
This compound is a ternary chalcogenide consisting of lanthanum, sodium, and selenium. It is primarily utilized in materials science research for investigating the electronic and structural properties of rare-earth based semiconductors.
LaNaSe
Overview
Key Properties
Cross-validated computational properties for La1Na1Se2, aggregated across 2 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.
0.66–2.28 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
2 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for La1Na1Se2, 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 | 2.28 | 0.0000 | -5.296 | 4.66 |
| P4/mmm (No. 123) | tetragonal | 0.66 | 0.0725 | -5.224 | 4.70 |
| Immm (No. 71) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where La1Na1Se2 is used.
Solid-state chemistry researchSemiconductor material developmentFundamental condensed matter physics studies
Reference
Frequently Asked Questions
Common questions about La1Na1Se2, answered from cross-validated data.
What is La1Na1Se2?
This compound is a ternary chalcogenide consisting of lanthanum, sodium, and selenium. It is primarily utilized in materials science research for investigating the electronic and structural properties of rare-earth based semiconductors.
More questions
What is La1Na1Se2 used for?
La1Na1Se2 is used in solid-state chemistry research, semiconductor material development, and fundamental condensed matter physics studies.
What is the band gap of La1Na1Se2?
La1Na1Se2 has a DFT-computed band gap of 0.66–2.28 eV across 28 reported structures.
Is La1Na1Se2 a metal, semiconductor, or insulator?
With a band gap up to 2.28 eV it is a semiconductor.
Is La1Na1Se2 thermodynamically stable?
Yes — La1Na1Se2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of La1Na1Se2?
The lowest-energy reported polymorph of La1Na1Se2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of La1Na1Se2?
The computed density of the ground-state structure of La1Na1Se2 is 4.66 g/cm³.
How many polymorphs of La1Na1Se2 are known?
28 structures of La1Na1Se2 are reported across 2 databases, spanning 13 distinct space groups.
What elements does La1Na1Se2 contain?
La1Na1Se2 contains La, Na, and Se (3 elements).
Where does the data for La1Na1Se2 come from?
La1Na1Se2 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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