ClOPr
ClOPr is a stable, wide-band-gap insulating compound containing praseodymium, oxygen, and chlorine.
About ClOPr
ClOPr is a distinct inorganic compound composed of chlorine, oxygen, and praseodymium. As a thermodynamically stable material residing on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
Characterized by its wide-band-gap insulating nature, this compound is of significant interest for research into electronic and optical materials. Its stability and electronic properties make it a subject of ongoing investigation for specialized applications requiring high-performance dielectric or insulating behavior.
Key Properties
Cross-validated computational properties for ClOPr, 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.
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 ClOPr. 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 ClOPr, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 4.70 | 0.0000 | -7.317 | 5.61 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4604 | -4.881 | 4.43 |
| No. 0 | unknown | — | — | — | 2.86 |
| P4/nmm (No. 129) | — | — | — | — | — |
| — | — | — | — | — | 5.29 |
Applications
Where ClOPr is used.
Frequently Asked Questions
Common questions about ClOPr, answered from cross-validated data.
What is ClOPr?
ClOPr is a stable, wide-band-gap insulating compound containing praseodymium, oxygen, and chlorine.
What is ClOPr used for?
What is the band gap of ClOPr?
Is ClOPr a metal, semiconductor, or insulator?
Is ClOPr thermodynamically stable?
What is the crystal structure of ClOPr?
What is the density of ClOPr?
How many polymorphs of ClOPr are known?
What elements does ClOPr contain?
Where does the data for ClOPr come from?
How It Compares
As a unique inorganic compound, ClOPr serves as a foundational reference point for praseodymium-based oxychlorides. It occupies a distinct structural niche, offering a stable baseline for understanding how the integration of rare-earth elements with halogens and oxygen influences material performance.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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