Final Magnetic Moment0.004 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-0.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + CO2 + C + Ru |
Band Gap1.798 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 156.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 313.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 313.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 313.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 313.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 313.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 313.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 156.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 156.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 156.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 235.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 235.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 313.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 313.7 |
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 |
---|---|---|---|
Ru6C17S2O17 (mp-650984) | 0.5638 | 0.645 | 4 |
H2Os5(CO)16 (mp-707849) | 0.5760 | 0.222 | 4 |
H3Os4C12ClO12 (mp-707931) | 0.6376 | 0.199 | 5 |
HRu6C16NO16 (mp-707833) | 0.7079 | 0.248 | 5 |
H2Os4Pt(CO)15 (mp-740758) | 0.4978 | 0.225 | 5 |
CoHRu3(CO)13 (mp-735485) | 0.5190 | 0.268 | 5 |
K3Mn3H2C12O13 (mp-744691) | 0.6597 | 0.603 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Ru_pv C O |
Final Energy/Atom-7.7434 eV |
Corrected Energy-1026.8750 eV
Uncorrected energy = -991.1510 eV
Composition-based energy adjustment (-0.687 eV/atom x 52.0 atoms) = -35.7240 eV
Corrected energy = -1026.8750 eV
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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)