As5Cs7In3Nb
As5Cs7In3Nb is a thermodynamically stable, semiconducting quaternary compound composed of arsenic, cesium, indium, and niobium.
About As5Cs7In3Nb
As5Cs7In3Nb is a complex quaternary inorganic compound characterized by its semiconducting electronic nature. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a significant subject for structural analysis and materials characterization. The material represents a distinct arrangement of arsenic, cesium, indium, and niobium, offering a unique electronic environment that distinguishes it from simpler binary or ternary semiconductors. Its stability suggests potential for integration into specialized electronic or optoelectronic research where precise control over material composition is required. As a relatively rare quaternary system, it serves as a valuable case study for understanding the interplay between heavy metal cations and pnictogen-based frameworks.
Key Properties
Cross-validated computational properties for As5Cs7In3Nb, 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 As5Cs7In3Nb. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for As5Cs7In3Nb, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for As5Cs7In3Nb, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.11 | 0.0000 | -3.437 | 4.46 |
| P-1 (No. 2) | triclinic | — | — | — | 4.64 |
| P-1 (No. 2) | triclinic | — | — | — | 4.35 |
Applications
Where As5Cs7In3Nb is used.
Frequently Asked Questions
Common questions about As5Cs7In3Nb, answered from cross-validated data.
What is As5Cs7In3Nb?
As5Cs7In3Nb is a thermodynamically stable, semiconducting quaternary compound composed of arsenic, cesium, indium, and niobium.
What is As5Cs7In3Nb used for?
What is the band gap of As5Cs7In3Nb?
Is As5Cs7In3Nb a metal, semiconductor, or insulator?
Is As5Cs7In3Nb thermodynamically stable?
What is the crystal structure of As5Cs7In3Nb?
What is the density of As5Cs7In3Nb?
How many polymorphs of As5Cs7In3Nb are known?
What elements does As5Cs7In3Nb contain?
Where does the data for As5Cs7In3Nb come from?
How It Compares
As a unique quaternary compound, As5Cs7In3Nb occupies a specialized niche in materials science. Unlike more common binary semiconductors, this material leverages its complex stoichiometry to achieve thermodynamic stability, providing a distinct structural template that is not typically found in simpler, more widely studied semiconductor classes.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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