CaP
CaP is a thermodynamically stable binary semiconductor formed from calcium and phosphorus.
About CaP
CaP is a binary inorganic compound composed of calcium and phosphorus. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system.
This material exhibits semiconducting electronic character, making it a subject of interest for fundamental studies in solid-state physics. With a high volume of reported structures across multiple databases, it is a well-documented candidate for further investigation into its electronic and structural behavior.
Key Properties
Cross-validated computational properties for CaP, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaP. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaP, 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. |
|---|---|---|---|---|---|
| — | — | 0.49 | 0.0000 | -1.230 | — |
| P-62m (No. 189) | hexagonal | 0.37 | 0.0000 | -1.230 | — |
| P-62m (No. 189) | hexagonal | 0.35 | 0.0000 | -9.277 | 2.44 |
| — | — | 0.00 | 0.3426 | -0.888 | — |
| — | — | 0.00 | 0.3627 | -0.868 | — |
| — | — | 0.00 | 0.3834 | -0.847 | — |
| — | — | 0.00 | 0.4208 | -0.810 | — |
| — | — | 0.00 | 0.4789 | -0.752 | — |
| — | — | 0.00 | 0.5251 | -0.705 | — |
| — | — | 0.00 | 0.9279 | -0.303 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.69 |
| P-1 (No. 2) | triclinic | — | — | — | 2.52 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaP.
Applications
Where CaP is used.
Frequently Asked Questions
Common questions about CaP, answered from cross-validated data.
What is CaP?
CaP is a thermodynamically stable binary semiconductor formed from calcium and phosphorus.
What is CaP used for?
What is the band gap of CaP?
Is CaP a metal, semiconductor, or insulator?
Is CaP thermodynamically stable?
What is the crystal structure of CaP?
How many polymorphs of CaP are known?
How is CaP synthesized?
What elements does CaP contain?
Where does the data for CaP come from?
How It Compares
As a stable binary semiconductor, CaP serves as a foundational reference point for phosphorus-based calcium compounds, representing a reliable structural baseline for researchers exploring this chemical space.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaP in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →