AuCa2P
AuCa2P is a semiconducting ternary phosphide compound that exists in a metastable state.
About AuCa2P
AuCa2P is a ternary phosphide compound characterized by its semiconducting electronic nature. As a complex inorganic material containing gold, calcium, and phosphorus, it represents a niche area of study for researchers investigating unconventional electronic configurations in metal-rich phosphides.
Due to its position above the thermodynamic hull, this compound is considered metastable. Its existence across multiple structural reports suggests that while it may not be the ground-state configuration, specific synthesis conditions can stabilize this unique chemical arrangement.
Key Properties
Cross-validated computational properties for AuCa2P, 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 AuCa2P, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.66 | 1.4775 | -18.045 | 0.44 |
| — | — | — | — | — | 4.50 |
| Fm-3m (No. 225) | — | — | — | — | — |
Frequently Asked Questions
Common questions about AuCa2P, answered from cross-validated data.
What is AuCa2P?
AuCa2P is a semiconducting ternary phosphide compound that exists in a metastable state.
What is the band gap of AuCa2P?
Is AuCa2P a metal, semiconductor, or insulator?
Is AuCa2P thermodynamically stable?
What is the crystal structure of AuCa2P?
What is the density of AuCa2P?
How many polymorphs of AuCa2P are known?
What elements does AuCa2P contain?
Where does the data for AuCa2P come from?
How It Compares
As a singular entry in this specific chemical space, AuCa2P serves as a reference point for understanding how gold-calcium-phosphorus combinations deviate from traditional thermodynamic stability. It highlights the challenges of predicting phase formation in complex ternary systems where electronic properties are influenced by the interplay of noble metal and alkaline earth components.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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