Ca2PI
This compound is a ternary inorganic material composed of calcium, phosphorus, and iodine. It is primarily studied in academic research settings for its structural properties and potential as a precursor in solid-state chemistry.
CaIP
Overview
Key Properties
Cross-validated computational properties for Ca2PI, 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.
1.60–1.70 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2PI, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.70 | 0.0000 | -4.242 | 3.31 |
| P1 (No. 1) | triclinic | 1.60 | 0.0871 | -4.154 | 3.20 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.03 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.17 |
| R-3m (No. 166) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.29 |
Uses
Applications
Where Ca2PI is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca2PI, answered from cross-validated data.
What is Ca2PI?
This compound is a ternary inorganic material composed of calcium, phosphorus, and iodine. It is primarily studied in academic research settings for its structural properties and potential as a precursor in solid-state chemistry.
More questions
What is Ca2PI used for?
Ca2PI is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca2PI?
Ca2PI has a DFT-computed band gap of 1.60–1.70 eV across 8 reported structures.
Is Ca2PI a metal, semiconductor, or insulator?
With a band gap up to 1.70 eV it is a semiconductor.
Is Ca2PI thermodynamically stable?
Yes — Ca2PI sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2PI?
The lowest-energy reported polymorph of Ca2PI is trigonal symmetry, space group R-3m (No. 166).
What is the density of Ca2PI?
The computed density of the ground-state structure of Ca2PI is 3.31 g/cm³.
How many polymorphs of Ca2PI are known?
8 structures of Ca2PI are reported across 3 databases, spanning 4 distinct space groups.
What elements does Ca2PI contain?
Ca2PI contains Ca, I, and P (3 elements).
Where does the data for Ca2PI come from?
Ca2PI data is cross-referenced from materials_project, jarvis, mpaloe.
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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