As1Au1Na2
This compound is a ternary intermetallic phase composed of sodium, gold, and arsenic. It is primarily studied by researchers investigating the structural chemistry and bonding properties of alkali metal pnictides and aurides.
AsAuNa
Overview
Key Properties
Cross-validated computational properties for As1Au1Na2, 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.
0.42 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.
27
2 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As1Au1Na2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.42 | 0.0000 | -18.701 | 5.90 |
| Pm (No. 6) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where As1Au1Na2 is used.
Solid-state chemistry researchFundamental materials science studies
Reference
Frequently Asked Questions
Common questions about As1Au1Na2, answered from cross-validated data.
What is As1Au1Na2?
This compound is a ternary intermetallic phase composed of sodium, gold, and arsenic. It is primarily studied by researchers investigating the structural chemistry and bonding properties of alkali metal pnictides and aurides.
More questions
What is As1Au1Na2 used for?
As1Au1Na2 is used in solid-state chemistry research and fundamental materials science studies.
What is the band gap of As1Au1Na2?
As1Au1Na2 has a DFT-computed band gap of 0.42 eV across 27 reported structures.
Is As1Au1Na2 a metal, semiconductor, or insulator?
With a band gap up to 0.42 eV it is a semiconductor.
Is As1Au1Na2 thermodynamically stable?
Yes — As1Au1Na2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As1Au1Na2?
The lowest-energy reported polymorph of As1Au1Na2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of As1Au1Na2?
The computed density of the ground-state structure of As1Au1Na2 is 5.90 g/cm³.
How many polymorphs of As1Au1Na2 are known?
27 structures of As1Au1Na2 are reported across 2 databases, spanning 19 distinct space groups.
What elements does As1Au1Na2 contain?
As1Au1Na2 contains As, Au, and Na (3 elements).
Where does the data for As1Au1Na2 come from?
As1Au1Na2 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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