Ca4Li4P4
Ca4Li4P4 is a thermodynamically stable, semiconducting ternary phosphide compound.
About Ca4Li4P4
Ca4Li4P4 is a complex ternary phosphide that sits firmly on the convex hull, indicating significant thermodynamic stability. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic applications where specific band structures are required.
With multiple reported structures across various databases, this material is a subject of growing interest in solid-state chemistry. Its unique combination of alkaline earth and alkali metal cations with phosphorus provides a distinct structural framework that researchers are actively investigating for novel functional properties.
Key Properties
Cross-validated computational properties for Ca4Li4P4, 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 Ca4Li4P4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.40 | 0.0000 | -7.332 | 2.26 |
| — | — | — | — | — | 1.85 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 1.84 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Ca4Li4P4 is used.
Frequently Asked Questions
Common questions about Ca4Li4P4, answered from cross-validated data.
What is Ca4Li4P4?
Ca4Li4P4 is a thermodynamically stable, semiconducting ternary phosphide compound.
What is Ca4Li4P4 used for?
What is the band gap of Ca4Li4P4?
Is Ca4Li4P4 a metal, semiconductor, or insulator?
Is Ca4Li4P4 thermodynamically stable?
What is the crystal structure of Ca4Li4P4?
What is the density of Ca4Li4P4?
How many polymorphs of Ca4Li4P4 are known?
What elements does Ca4Li4P4 contain?
Where does the data for Ca4Li4P4 come from?
How It Compares
As a distinct ternary phosphide, Ca4Li4P4 represents a unique structural configuration within the broader landscape of complex pnictides. While it currently stands as a singular study in this context, its stability and semiconducting nature position it as a foundational reference point for future investigations into the phase space of calcium-lithium-phosphorus systems.
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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