As1K2Na1
As1K2Na1 is a stable, semiconducting ternary compound containing potassium, sodium, and arsenic.
About As1K2Na1
As1K2Na1 is a ternary arsenide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of potassium, sodium, and arsenic atoms.
This material is of interest to researchers investigating novel semiconducting compounds. Its stability and distinct elemental composition make it a subject of study for understanding fundamental bonding behaviors in alkali metal-based pnictides.
Key Properties
Cross-validated computational properties for As1K2Na1, 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.
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.
Reported Structures
Lowest-energy structures reported for As1K2Na1, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.15 | 0.0000 | -2.418 | 2.26 |
| P4mm (No. 99) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Frequently Asked Questions
Common questions about As1K2Na1, answered from cross-validated data.
What is As1K2Na1?
As1K2Na1 is a stable, semiconducting ternary compound containing potassium, sodium, and arsenic.
What is the band gap of As1K2Na1?
Is As1K2Na1 a metal, semiconductor, or insulator?
Is As1K2Na1 thermodynamically stable?
What is the crystal structure of As1K2Na1?
What is the density of As1K2Na1?
How many polymorphs of As1K2Na1 are known?
What elements does As1K2Na1 contain?
Where does the data for As1K2Na1 come from?
How It Compares
As1K2Na1 serves as a unique representative of ternary alkali arsenides, providing a stable reference point for exploring the electronic and structural diversity within this specialized class of semiconducting materials.
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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