BrOPr
BrOPr is a thermodynamically stable, insulating inorganic compound containing bromine, oxygen, and praseodymium.
About BrOPr
BrOPr is a distinct inorganic compound composed of bromine, oxygen, and praseodymium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its elemental system.
Characterized by its wide-band-gap insulating nature, this material is of interest for applications requiring stable dielectric or electronic properties. Its existence across multiple reported structures highlights its structural versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for BrOPr, 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 BrOPr. 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 BrOPr, 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 | 4.46 | 0.0000 | -7.049 | 6.14 |
| R-3m (No. 166) | trigonal | 3.52 | 0.0327 | -7.016 | 5.34 |
| P4/nmm (No. 129) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 3.18 |
Frequently Asked Questions
Common questions about BrOPr, answered from cross-validated data.
What is BrOPr?
BrOPr is a thermodynamically stable, insulating inorganic compound containing bromine, oxygen, and praseodymium.
What is the band gap of BrOPr?
Is BrOPr a metal, semiconductor, or insulator?
Is BrOPr thermodynamically stable?
What is the crystal structure of BrOPr?
What is the density of BrOPr?
How many polymorphs of BrOPr are known?
What elements does BrOPr contain?
Where does the data for BrOPr come from?
How It Compares
As a unique inorganic phase, BrOPr stands as a stable, insulating member of its elemental family, serving as a foundational reference point for future studies into praseodymium-based oxyhalides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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