CaPO3
CaPO3 has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group; its reference structure is tetragonal (P43212 (No. 96)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for CaPO3, aggregated across 1 database.
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 CaPO3. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (jarvis) reports a hull energy for CaPO3, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CaPO3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.7239 | -2.144 | — |
| P43212 (No. 96) | tetragonal | — | — | — | 2.71 |
Frequently Asked Questions
Common questions about CaPO3, answered from cross-validated data.
What is the band gap of CaPO3?
The reported DFT structures of CaPO3 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is CaPO3 a metal, semiconductor, or insulator?
Is CaPO3 thermodynamically stable?
What is the crystal structure of CaPO3?
What is the density of CaPO3?
What elements does CaPO3 contain?
Where does the data for CaPO3 come from?
Related Research
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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