ReP3
Rhenium triphosphide is a binary inorganic compound composed of rhenium and phosphorus. It is primarily studied in materials science for its structural properties and potential utility in specialized electronic or catalytic research.
PRe
Overview
Key Properties
Cross-validated computational properties for ReP3, 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.
0.21 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.
0.011 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
53
2 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ReP3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.21 | 0.0109 | -20.257 | 7.48 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.8258 | -19.442 | 8.53 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.08 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.30 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.48 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.81 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.84 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.69 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.39 |
| P4mm (No. 99) | Tetragonal | — | — | — | 6.37 |
| P4mm (No. 99) | Tetragonal | — | — | — | 7.83 |
Uses
Applications
Where ReP3 is used.
Materials science researchSemiconductor development studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about ReP3, answered from cross-validated data.
What is ReP3?
Rhenium triphosphide is a binary inorganic compound composed of rhenium and phosphorus. It is primarily studied in materials science for its structural properties and potential utility in specialized electronic or catalytic research.
More questions
What is ReP3 used for?
ReP3 is used in materials science research, semiconductor development studies, and catalysis research.
What is the band gap of ReP3?
ReP3 has a DFT-computed band gap of 0.21 eV across 53 reported structures.
Is ReP3 a metal, semiconductor, or insulator?
With a band gap up to 0.21 eV it is a semiconductor.
Is ReP3 thermodynamically stable?
ReP3 has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of ReP3?
The lowest-energy reported polymorph of ReP3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of ReP3?
The computed density of the ground-state structure of ReP3 is 7.48 g/cm³.
How many polymorphs of ReP3 are known?
53 structures of ReP3 are reported across 2 databases, spanning 15 distinct space groups.
What elements does ReP3 contain?
ReP3 contains P and Re (2 elements).
Where does the data for ReP3 come from?
ReP3 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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