CaP2H6O7
CaP2H6O7 is a wide-gap insulating calcium phosphate compound that is considered thermodynamically stable enough to be a candidate for laboratory synthesis.
About CaP2H6O7
CaP2H6O7 is a complex inorganic compound composed of calcium, phosphorus, hydrogen, and oxygen. As a wide-gap insulator, it exhibits electronic properties characteristic of stable dielectric materials, making it a subject of interest for fundamental solid-state studies.
The material is identified as being near-hull in terms of thermodynamic stability, suggesting that it is a viable candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations, highlights its potential utility in specialized chemical or materials engineering applications.
Key Properties
Cross-validated computational properties for CaP2H6O7, 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 CaP2H6O7, 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 | 6.40 | 0.0105 | -6.182 | 1.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.99 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.07 |
| No. 0 | unknown | — | — | — | 1.03 |
Applications
Where CaP2H6O7 is used.
Frequently Asked Questions
Common questions about CaP2H6O7, answered from cross-validated data.
What is CaP2H6O7?
CaP2H6O7 is a wide-gap insulating calcium phosphate compound that is considered thermodynamically stable enough to be a candidate for laboratory synthesis.
What is CaP2H6O7 used for?
What is the band gap of CaP2H6O7?
Is CaP2H6O7 a metal, semiconductor, or insulator?
Is CaP2H6O7 thermodynamically stable?
What is the crystal structure of CaP2H6O7?
What is the density of CaP2H6O7?
How many polymorphs of CaP2H6O7 are known?
What elements does CaP2H6O7 contain?
Where does the data for CaP2H6O7 come from?
How It Compares
As a unique inorganic phase, CaP2H6O7 occupies a distinct position within the landscape of calcium-based phosphates. While it lacks direct siblings in this specific dataset, its status as a near-hull compound allows it to serve as a benchmark for evaluating the stability and structural flexibility of similar hydrated phosphate frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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