As12Hf4Na20
As12Hf4Na20 is a thermodynamically stable, semiconducting ternary compound consisting of arsenic, hafnium, and sodium.
About As12Hf4Na20
As12Hf4Na20 is a complex inorganic compound featuring a precise arrangement of arsenic, hafnium, and sodium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its specific chemical system. Its electronic character is defined as semiconducting, which suggests potential utility in specialized electronic or optoelectronic applications where tunable conductivity is required. The material is characterized by its structural diversity, with multiple distinct arrangements reported in existing databases. This structural flexibility highlights the complex bonding interactions between the transition metal hafnium and the pnictogen arsenic in the presence of alkali sodium ions.
Key Properties
Cross-validated computational properties for As12Hf4Na20, 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.
Reported Structures
Lowest-energy structures reported for As12Hf4Na20, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.99 | 0.0000 | -3.976 | 3.96 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.98 |
Applications
Where As12Hf4Na20 is used.
Frequently Asked Questions
Common questions about As12Hf4Na20, answered from cross-validated data.
What is As12Hf4Na20?
As12Hf4Na20 is a thermodynamically stable, semiconducting ternary compound consisting of arsenic, hafnium, and sodium.
What is As12Hf4Na20 used for?
What is the band gap of As12Hf4Na20?
Is As12Hf4Na20 a metal, semiconductor, or insulator?
Is As12Hf4Na20 thermodynamically stable?
What is the crystal structure of As12Hf4Na20?
What is the density of As12Hf4Na20?
How many polymorphs of As12Hf4Na20 are known?
What elements does As12Hf4Na20 contain?
Where does the data for As12Hf4Na20 come from?
How It Compares
As an unclassified material within its chemical system, As12Hf4Na20 serves as a foundational example of how transition metals and pnictogens can stabilize into complex, semiconducting architectures. Unlike simpler binary compounds, this ternary phase demonstrates a unique stoichiometry that allows it to maintain thermodynamic stability, positioning it as a key subject for understanding phase formation in multi-element systems.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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