As24Ba24Zn12
This complex inorganic compound is a crystalline material composed of arsenic, barium, and zinc. It is primarily studied in academic research settings to understand the structural properties and bonding behaviors of ternary intermetallic phases.
AsBaZn
Overview
Key Properties
Cross-validated computational properties for As24Ba24Zn12, 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.
0.64 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.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As24Ba24Zn12, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 0.64 | 0.0000 | -3.833 | 5.24 |
| — | — | — | — | — | 4.94 |
| No. 0 | unknown | — | — | — | 1.61 |
Uses
Applications
Where As24Ba24Zn12 is used.
Solid-state chemistry researchMaterials science characterization studies
Reference
Frequently Asked Questions
Common questions about As24Ba24Zn12, answered from cross-validated data.
What is As24Ba24Zn12?
This complex inorganic compound is a crystalline material composed of arsenic, barium, and zinc. It is primarily studied in academic research settings to understand the structural properties and bonding behaviors of ternary intermetallic phases.
What is As24Ba24Zn12 used for?
As24Ba24Zn12 is used in solid-state chemistry research and materials science characterization studies.
What is the band gap of As24Ba24Zn12?
As24Ba24Zn12 has a DFT-computed band gap of 0.64 eV across 3 reported structures.
Is As24Ba24Zn12 a metal, semiconductor, or insulator?
With a band gap up to 0.64 eV it is a semiconductor.
Is As24Ba24Zn12 thermodynamically stable?
Yes — As24Ba24Zn12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As24Ba24Zn12?
The lowest-energy reported polymorph of As24Ba24Zn12 is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of As24Ba24Zn12?
The computed density of the ground-state structure of As24Ba24Zn12 is 5.24 g/cm³.
How many polymorphs of As24Ba24Zn12 are known?
3 structures of As24Ba24Zn12 are reported across 3 databases, spanning 2 distinct space groups.
What elements does As24Ba24Zn12 contain?
As24Ba24Zn12 contains As, Ba, and Zn (3 elements).
Where does the data for As24Ba24Zn12 come from?
As24Ba24Zn12 data is cross-referenced from materials_project, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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