Ca5P8
Calcium phosphide is a chemical compound composed of calcium and phosphorus. It is primarily utilized in industrial settings as a rodenticide and as a source for generating phosphine gas.
CaP
Overview
Key Properties
Cross-validated computational properties for Ca5P8, aggregated across 4 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.
1.14 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
4 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca5P8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.14 | 0.0000 | -9.304 | 2.54 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.56 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Uses
Applications
Where Ca5P8 is used.
RodenticideFumigantPyrotechnicsGeneration of phosphine gas
Reference
Frequently Asked Questions
Common questions about Ca5P8, answered from cross-validated data.
What is Ca5P8?
Calcium phosphide is a chemical compound composed of calcium and phosphorus. It is primarily utilized in industrial settings as a rodenticide and as a source for generating phosphine gas.
More questions
What is Ca5P8 used for?
Ca5P8 is used in rodenticide, fumigant, pyrotechnics, and generation of phosphine gas.
What is the band gap of Ca5P8?
Ca5P8 has a DFT-computed band gap of 1.14 eV across 7 reported structures.
Is Ca5P8 a metal, semiconductor, or insulator?
With a band gap up to 1.14 eV it is a semiconductor.
Is Ca5P8 thermodynamically stable?
Yes — Ca5P8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca5P8?
The lowest-energy reported polymorph of Ca5P8 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Ca5P8?
The computed density of the ground-state structure of Ca5P8 is 2.54 g/cm³.
How many polymorphs of Ca5P8 are known?
7 structures of Ca5P8 are reported across 4 databases, spanning 1 distinct space group.
What elements does Ca5P8 contain?
Ca5P8 contains Ca and P (2 elements).
Where does the data for Ca5P8 come from?
Ca5P8 data is cross-referenced from materials_project, jarvis, mpaloe, aflow.
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.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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