CrP2
Chromium diphosphide is a binary inorganic compound composed of chromium and phosphorus. It is primarily studied in materials science for its potential electronic and magnetic properties in solid-state research.
CrP
Overview
Key Properties
Cross-validated computational properties for CrP2, 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.
Metallic / not reported
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.
0.001 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
4 databases, 19 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CrP2. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CrP2, 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 | 0.00 | 0.0015 | -11.352 | 5.05 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.39 |
| P1 (No. 1) | Triclinic | — | — | — | 5.26 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.13 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 4.88 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.95 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.09 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.10 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.04 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.04 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.98 |
Uses
Applications
Where CrP2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CrP2, answered from cross-validated data.
What is CrP2?
Chromium diphosphide is a binary inorganic compound composed of chromium and phosphorus. It is primarily studied in materials science for its potential electronic and magnetic properties in solid-state research.
More questions
What is CrP2 used for?
CrP2 is used in materials science research and solid-state chemistry studies.
What is the band gap of CrP2?
CrP2 is computed to be metallic (no band gap) in the reported DFT structures.
Is CrP2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CrP2 thermodynamically stable?
CrP2 has a lowest energy above hull of 0.001 eV/atom (near hull (likely stable)).
What is the crystal structure of CrP2?
The lowest-energy reported polymorph of CrP2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of CrP2?
The computed density of the ground-state structure of CrP2 is 5.05 g/cm³.
How many polymorphs of CrP2 are known?
75 structures of CrP2 are reported across 4 databases, spanning 19 distinct space groups.
What elements does CrP2 contain?
CrP2 contains Cr and P (2 elements).
Where does the data for CrP2 come from?
CrP2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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