material
PRu5C16(O5F)3
ID:
mp-667366
DOI:
10.17188/1281517
Final Magnetic Moment0.001 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-1.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O3F4 + CO2 + PF5 + C + Ru |
Band Gap1.692 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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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 |
|---|---|---|---|
| Zn(HO)2 (mp-625230) | 0.7403 | 0.041 | 3 |
| Os5C15SO15 (mp-648912) | 0.7281 | 0.203 | 4 |
| Os3C10(BrO5)2 (mp-680415) | 0.7438 | 0.449 | 4 |
| Co8C24(SO7)3 (mp-651461) | 0.6817 | 0.469 | 4 |
| LiB3H18N5 (mp-604486) | 0.7322 | 0.087 | 4 |
| P2Os4C15O13F6 (mp-667424) | 0.6127 | 0.304 | 5 |
| Fe2Co4Ge2(CO)21 (mp-652793) | 0.7130 | 0.537 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Ru_pv C O F |
Final Energy/Atom-7.7174 eV |
Corrected Energy-1281.5496 eV
Uncorrected energy = -1234.7856 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -1281.5496 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 82799
Submitted by
User remarks:
- mue4-trifluoromethylphosphido-pentakis(tricarbonylruthenium)
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)