material
ReP(Cl2O)3
ID:
mp-572794
DOI:
10.17188/1276434
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.546 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.866 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 276.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.1 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 276.3 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 170.1 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 183.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 276.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 183.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 255.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 276.3 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 183.6 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 276.3 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 276.3 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 255.1 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 183.6 |
| C (mp-48) | <1 0 0> | <0 0 1> | 255.1 |
| ZnO (mp-2133) | <1 0 0> | <0 1 0> | 276.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 170.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 255.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 188.7 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 85.0 |
| LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 255.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 85.0 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 250.7 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 170.1 |
| LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 188.7 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 85.0 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 170.1 |
| TiO2 (mp-390) | <1 1 0> | <0 0 1> | 255.1 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 170.1 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 170.1 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 -1> | 188.7 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 183.6 |
| Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 276.3 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| FeSeBr7 (mp-607953) | 0.6226 | 0.091 | 3 |
| GaBH6 (mp-30150) | 0.6196 | 0.000 | 3 |
| AlTeCl7 (mp-573751) | 0.5879 | 0.000 | 3 |
| Tc2O5F4 (mp-556442) | 0.5214 | 0.000 | 3 |
| Re2Cl5O4 (mp-607464) | 0.5152 | 0.004 | 3 |
| Na2Zn(HO)4 (mp-734019) | 0.5104 | 0.000 | 4 |
| MoPCl5O3 (mp-567661) | 0.5736 | 0.137 | 4 |
| GaRe(Cl3O)2 (mp-561379) | 0.5967 | 0.000 | 4 |
| VH9C3O4 (mp-566954) | 0.5920 | 0.248 | 4 |
| MoP(Cl3O)2 (mp-566590) | 0.4314 | 0.071 | 4 |
| Re2O7 (mp-1016092) | 0.6646 | 0.000 | 2 |
| NbH8N2O2F5 (mp-850868) | 0.7156 | 0.059 | 5 |
| MnH8C2NCl3 (mp-567451) | 0.7258 | 0.194 | 5 |
| MoPNCl6O (mp-649091) | 0.6228 | 0.140 | 5 |
| CdH8C2Br3N (mp-600182) | 0.7210 | 0.065 | 5 |
| AgB10H26C6N (mp-738633) | 0.7141 | 0.117 | 5 |
| H3PbCI3NF3 (mp-977011) | 0.7234 | 0.168 | 6 |
| YH8C2S2NO9 (mp-709428) | 0.7112 | 0.437 | 6 |
| VH14C4NO2F3 (mp-565487) | 0.7266 | 0.116 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv P Cl O |
Final Energy/Atom-5.0112 eV |
Corrected Energy-228.9188 eV
-228.9188 eV = -220.4913 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 417096
Submitted by
User remarks:
- Trichlorodioxorhenium(VII) trichloroxophosphate
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)