PBr
This compound is a binary inorganic substance composed of phosphorus and bromine. It is primarily utilized as a specialized reagent in chemical synthesis and laboratory research settings.
BrP
Overview
Key Properties
Cross-validated computational properties for PBr, 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.
1.40 eV
Range across DFT structures
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.
0.253 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
91
3 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PBr, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.40 | 0.2530 | -3.798 | 2.30 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.3330 | -2.718 | 4.53 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.75 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.78 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.99 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.59 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.75 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.35 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.56 |
| P2/m (No. 10) | Monoclinic | — | — | — | 6.79 |
Uses
Applications
Where PBr is used.
Chemical synthesisLaboratory research
Reference
Frequently Asked Questions
Common questions about PBr, answered from cross-validated data.
What is PBr?
This compound is a binary inorganic substance composed of phosphorus and bromine. It is primarily utilized as a specialized reagent in chemical synthesis and laboratory research settings.
What is PBr used for?
PBr is used in chemical synthesis and laboratory research.
What is the band gap of PBr?
PBr has a DFT-computed band gap of 1.40 eV across 91 reported structures.
Is PBr a metal, semiconductor, or insulator?
With a band gap up to 1.40 eV it is a semiconductor.
Is PBr thermodynamically stable?
PBr has a lowest energy above hull of 0.253 eV/atom (above hull).
What is the crystal structure of PBr?
The lowest-energy reported polymorph of PBr is triclinic symmetry, space group P-1 (No. 2).
What is the density of PBr?
The computed density of the ground-state structure of PBr is 2.30 g/cm³.
How many polymorphs of PBr are known?
91 structures of PBr are reported across 3 databases, spanning 19 distinct space groups.
What elements does PBr contain?
PBr contains Br and P (2 elements).
Where does the data for PBr come from?
PBr data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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