CaPO4
calcium phosphate
This compound is a member of the calcium phosphate family, which serves as a primary structural component in biological systems. It is widely utilized in medical and dental fields due to its excellent compatibility with living tissues and its role in bone mineralization.
Key Properties
Cross-validated computational properties for CaPO4, 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 CaPO4, 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 | 0.00 | 0.0965 | -7.385 | 2.79 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1076 | -7.373 | 2.97 |
| P21/c (No. 14) | monoclinic | 0.49 | 0.3768 | -6.820 | 2.40 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.97 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.94 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.83 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.79 |
Applications
Where CaPO4 is used.
Frequently Asked Questions
Common questions about CaPO4, answered from cross-validated data.
What is CaPO4?
This compound is a member of the calcium phosphate family, which serves as a primary structural component in biological systems. It is widely utilized in medical and dental fields due to its excellent compatibility with living tissues and its role in bone mineralization.
What is CaPO4 used for?
What is the band gap of CaPO4?
Is CaPO4 a metal, semiconductor, or insulator?
Is CaPO4 thermodynamically stable?
What is the crystal structure of CaPO4?
What is the density of CaPO4?
How many polymorphs of CaPO4 are known?
What elements does CaPO4 contain?
Where does the data for CaPO4 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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