CrO3P
chromium(III) phosphate · chromium phosphate
CrO3P is a stable, insulating transition-metal phosphate used in materials research and catalytic applications.
About chromium(III) phosphate
CrO3P is a thermodynamically stable transition-metal phosphate characterized by its wide-gap insulating electronic profile. As a member of this versatile class of compounds, it exhibits structural robustness that makes it a subject of significant interest for materials scientists exploring new inorganic frameworks.
Its importance lies in its ability to serve as a stable host or precursor in complex chemical systems. Due to its insulating nature and structural stability, it is frequently investigated for its potential roles in specialized catalytic processes and as a foundational component in the development of advanced functional materials.
Key Properties
Cross-validated computational properties for chromium(III) phosphate, 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.
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 CrO3P. 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 CrO3P, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.36 | 0.0000 | -8.037 | 2.97 |
| C2/c (No. 15) | monoclinic | 2.87 | 0.0104 | -8.126 | 3.44 |
| Cc (No. 9) | monoclinic | 3.26 | 0.0174 | -8.020 | 3.45 |
| Cc (No. 9) | monoclinic | 3.22 | 0.0216 | -8.016 | 3.40 |
| C2/c (No. 15) | monoclinic | 3.18 | 0.0227 | -8.015 | 3.38 |
| Cc (No. 9) | monoclinic | 3.30 | 0.0237 | -8.014 | 3.09 |
| Pbca (No. 61) | orthorhombic | 3.02 | 0.0245 | -8.112 | 3.33 |
| P-6c2 (No. 188) | hexagonal | 3.24 | 0.0253 | -8.012 | 3.12 |
| P212121 (No. 19) | orthorhombic | 3.13 | 0.0358 | -8.002 | 3.65 |
| P212121 (No. 19) | orthorhombic | 3.10 | 0.0406 | -7.997 | 3.49 |
| C2/c (No. 15) | monoclinic | 2.16 | 0.0409 | -8.096 | 3.47 |
| P21 (No. 4) | monoclinic | 0.30 | 0.0580 | -7.784 | 2.89 |
Applications
Where chromium(III) phosphate is used.
Frequently Asked Questions
Common questions about chromium(III) phosphate, answered from cross-validated data.
What is CrO3P?
CrO3P is a stable, insulating transition-metal phosphate used in materials research and catalytic applications.
What is CrO3P used for?
What is the band gap of CrO3P?
Is CrO3P a metal, semiconductor, or insulator?
Is CrO3P thermodynamically stable?
What is the crystal structure of CrO3P?
What is the density of CrO3P?
How many polymorphs of CrO3P are known?
What elements does CrO3P contain?
Where does the data for CrO3P come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, CrO3P occupies a distinct position compared to electrochemically active siblings like LiFePO4 or LiMnPO4. While those materials are widely recognized for their roles in energy storage and lithium-ion intercalation, CrO3P is valued more for its inherent thermodynamic stability and insulating properties, distinguishing it from the more conductive or redox-active members of the group.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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