CrP2
CrP2 is a metallic chromium phosphide compound that is considered stable enough to be a viable target for laboratory synthesis.
About CrP2
CrP2 is a metallic chromium phosphide characterized by its distinct electronic structure. As a material that lacks a band gap, it exhibits properties typical of conductors, making it a subject of interest for fundamental studies in transition metal phosphides.
Due to its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. Its presence across multiple structural databases highlights its significance as a well-documented phase in the chromium-phosphorus system.
Key Properties
Cross-validated computational properties for CrP2, 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 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.
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 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 | 0.0000 | -0.394 | — |
| — | — | 0.00 | 0.0000 | -0.597 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0015 | -11.352 | 5.05 |
| — | — | 0.00 | 0.0249 | -0.572 | — |
| — | — | 0.00 | 1.1445 | 0.548 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.13 |
| P-1 (No. 2) | triclinic | — | — | — | 5.01 |
| P-1 (No. 2) | triclinic | — | — | — | 5.88 |
| P-1 (No. 2) | triclinic | — | — | — | 3.27 |
| P-1 (No. 2) | triclinic | — | — | — | 5.18 |
| P-1 (No. 2) | triclinic | — | — | — | 3.68 |
| P-1 (No. 2) | triclinic | — | — | — | 4.78 |
Applications
Where CrP2 is used.
Frequently Asked Questions
Common questions about CrP2, answered from cross-validated data.
What is CrP2?
CrP2 is a metallic chromium phosphide compound that is considered stable enough to be a viable target for laboratory synthesis.
What is CrP2 used for?
What is the band gap of CrP2?
Is CrP2 a metal, semiconductor, or insulator?
Is CrP2 thermodynamically stable?
What is the crystal structure of CrP2?
How many polymorphs of CrP2 are known?
What elements does CrP2 contain?
Where does the data for CrP2 come from?
How It Compares
As a member of the transition metal phosphide family, CrP2 serves as a critical reference point for understanding the structural diversity of chromium-based compounds. While its specific electronic behavior is distinct, it contributes to the broader knowledge of how phosphorus coordination influences the stability and conductivity of metallic transition metal phases.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
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