Final Magnetic Moment0.013 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-0.966 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.221 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + C + Ru |
Band Gap2.586 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 171.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 247.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 247.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.8 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 171.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 123.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 247.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 247.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 238.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 247.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 123.9 |
WS2 (mp-224) | <1 1 1> | <0 1 0> | 238.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 247.8 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 247.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 238.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ru(CO)4 (mp-616541) | 0.4643 | 0.270 | 3 |
Ru(CO)4 (mp-655353) | 0.4792 | 0.220 | 3 |
Os(CO)4 (mp-679947) | 0.3314 | 0.226 | 3 |
Os(CO)4 (mp-640748) | 0.0855 | 0.214 | 3 |
Os6C19O20 (mp-648157) | 0.5112 | 0.225 | 3 |
RuC4(IO2)2 (mp-672184) | 0.4370 | 0.111 | 4 |
Os3C12(IO6)2 (mp-621944) | 0.4193 | 0.170 | 4 |
Fe4Pb(CO)16 (mp-652092) | 0.5111 | 0.707 | 4 |
Fe4Sn(CO)16 (mp-706411) | 0.5174 | 0.678 | 4 |
Os2Pt(CO)9 (mp-650695) | 0.4800 | 0.220 | 4 |
H2Ru6C18SO20 (mp-720807) | 0.6616 | 0.183 | 5 |
K2PtC4(IN2)2 (mp-570105) | 0.7389 | 0.204 | 5 |
Si2Os3C12(ClO2)6 (mp-648117) | 0.6748 | 0.218 | 5 |
Ge2RuC4(Cl3O2)2 (mp-652274) | 0.6868 | 0.109 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv C O |
Final Energy/Atom-7.9844 eV |
Corrected Energy-896.0263 eV
-896.0263 eV = -862.3164 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)