CrPO5
CrPO5 is a metastable semiconducting transition-metal phosphate that provides a unique structural framework for materials research.
About CrPO5
CrPO5 is a transition-metal phosphate characterized by its semiconducting electronic nature. As a metastable phase, it represents a complex structural arrangement within the phosphate family, offering researchers a distinct platform for investigating ion transport and structural stability in inorganic frameworks.
This compound is of significant interest in materials science due to its structural diversity, with numerous reported configurations across major databases. Its role in the broader class of transition-metal phosphates highlights the ongoing effort to map the phase space of these materials for advanced electrochemical and catalytic applications.
Key Properties
Cross-validated computational properties for CrPO5, aggregated across 2 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 CrPO5. 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 CrPO5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.75 | 0.0000 | -2.021 | — |
| P4/n (No. 85) | tetragonal | 0.06 | 0.0301 | -1.991 | — |
| P4/n (No. 85) | tetragonal | 1.75 | 0.0431 | -7.869 | 3.00 |
| Pnma (No. 62) | orthorhombic | 1.45 | 0.0477 | -7.864 | 3.05 |
| P-1 (No. 2) | triclinic | 1.53 | 0.0514 | -7.861 | 3.06 |
| Cc (No. 9) | monoclinic | 1.26 | 0.0594 | -7.853 | 3.03 |
| P-1 (No. 2) | triclinic | 1.05 | 0.0677 | -7.844 | 2.84 |
| P21/c (No. 14) | monoclinic | 0.30 | 0.1004 | -7.812 | 3.05 |
| Fdd2 (No. 43) | orthorhombic | 0.52 | 0.1426 | -7.770 | 3.27 |
| P-1 (No. 2) | triclinic | 0.00 | 3.9349 | -3.977 | 2.84 |
| Fdd2 (No. 43) | orthorhombic | — | — | — | 3.27 |
| P-1 (No. 2) | triclinic | — | — | — | 3.33 |
Applications
Where CrPO5 is used.
Frequently Asked Questions
Common questions about CrPO5, answered from cross-validated data.
What is CrPO5?
CrPO5 is a metastable semiconducting transition-metal phosphate that provides a unique structural framework for materials research.
What is CrPO5 used for?
What is the band gap of CrPO5?
Is CrPO5 a metal, semiconductor, or insulator?
Is CrPO5 thermodynamically stable?
What is the crystal structure of CrPO5?
How many polymorphs of CrPO5 are known?
What elements does CrPO5 contain?
Where does the data for CrPO5 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, CrPO5 occupies a distinct niche compared to more widely utilized battery materials like LiFePO4 or LiMnPO4. While its siblings are often explored for their robust electrochemical performance and thermodynamic stability, CrPO5 serves as a compelling subject for studying metastable structural transitions and electronic behavior in chromium-based systems.
Related Compounds
Other Transition-Metal Phosphates in the database.
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)
- 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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