Ca4P4Se12
Ca4P4Se12 is a stable, semiconducting ternary compound containing calcium, phosphorus, and selenium.
About Ca4P4Se12
Ca4P4Se12 is a complex phosphorus-based chalcogenide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the calcium-phosphorus-selenium system.
This material is of interest to researchers investigating the structural diversity of ternary phosphide-selenides. Its stability suggests potential for integration into specialized electronic or optoelectronic devices where defined semiconducting properties are required.
Key Properties
Cross-validated computational properties for Ca4P4Se12, 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 Ca4P4Se12, 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 | 2.13 | 0.0000 | -12.847 | 4.03 |
| — | — | — | — | — | 3.85 |
| — | — | — | — | — | 3.98 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Ca4P4Se12 is used.
Frequently Asked Questions
Common questions about Ca4P4Se12, answered from cross-validated data.
What is Ca4P4Se12?
Ca4P4Se12 is a stable, semiconducting ternary compound containing calcium, phosphorus, and selenium.
What is Ca4P4Se12 used for?
What is the band gap of Ca4P4Se12?
Is Ca4P4Se12 a metal, semiconductor, or insulator?
Is Ca4P4Se12 thermodynamically stable?
What is the crystal structure of Ca4P4Se12?
What is the density of Ca4P4Se12?
How many polymorphs of Ca4P4Se12 are known?
What elements does Ca4P4Se12 contain?
Where does the data for Ca4P4Se12 come from?
How It Compares
As a distinct ternary compound, Ca4P4Se12 serves as a foundational example of the structural complexity achievable in calcium-phosphorus-selenium systems, standing as a stable reference point for future exploration of related chalcogenide frameworks.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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