As3Sr2Zn2
As3Sr2Zn2 is a semiconducting ternary arsenide compound that is considered a viable candidate for experimental synthesis.
About As3Sr2Zn2
As3Sr2Zn2 is a complex ternary arsenide composed of arsenic, strontium, and zinc. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic alloys, positioning it as a candidate for specialized functional materials research. Its thermodynamic status as a near-hull compound suggests that it is a viable target for experimental synthesis and structural characterization in the laboratory. The compound represents a unique intersection of pnictide chemistry and transition metal coordination, offering a distinct structural framework that warrants further investigation into its electronic behavior. It is primarily utilized in fundamental materials science research to explore the relationship between its specific atomic arrangement and its semiconducting characteristics.
Key Properties
Cross-validated computational properties for As3Sr2Zn2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of As3Sr2Zn2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for As3Sr2Zn2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.15 | 0.0012 | -3.623 | 5.24 |
| No. 0 | unknown | — | — | — | 1.32 |
| — | — | — | — | — | — |
Applications
Where As3Sr2Zn2 is used.
Frequently Asked Questions
Common questions about As3Sr2Zn2, answered from cross-validated data.
What is As3Sr2Zn2?
As3Sr2Zn2 is a semiconducting ternary arsenide compound that is considered a viable candidate for experimental synthesis.
What is As3Sr2Zn2 used for?
What is the band gap of As3Sr2Zn2?
Is As3Sr2Zn2 a metal, semiconductor, or insulator?
Is As3Sr2Zn2 thermodynamically stable?
What is the crystal structure of As3Sr2Zn2?
What is the density of As3Sr2Zn2?
How many polymorphs of As3Sr2Zn2 are known?
What elements does As3Sr2Zn2 contain?
Where does the data for As3Sr2Zn2 come from?
How It Compares
As a unique ternary arsenide, As3Sr2Zn2 occupies a specialized niche in materials science. Without direct structural siblings in its immediate class, it serves as an important reference point for understanding how the integration of alkaline earth metals like strontium with transition metals and pnictogens influences the stability and electronic band structure of complex inorganic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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