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-0.876 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.231 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + RuRh4 + H2O + C + Ru |
Band Gap2.462 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 139.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 292.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 292.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 219.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 140.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 256.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 139.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 292.4 |
Ni (mp-23) | <1 1 0> | <0 1 -1> | 140.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 139.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 168.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 292.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 292.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 128.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 219.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 155.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 219.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 219.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 139.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 292.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 292.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 292.4 |
C (mp-48) | <1 0 1> | <1 1 0> | 139.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 219.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 292.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 219.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 219.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 146.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 -1 0> | 199.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 292.4 |
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 |
---|---|---|---|
NaH8O5 (mp-733637) | 0.7211 | 0.000 | 3 |
NaH9O5 (mp-626165) | 0.7042 | 0.052 | 3 |
Ag2H16O9 (mp-778019) | 0.7046 | 0.077 | 3 |
H6Os5Pt2(CO)17 (mp-720469) | 0.5408 | 0.235 | 5 |
H3Os4C12ClO12 (mp-707931) | 0.7218 | 0.199 | 5 |
H6Os5Pt(CO)16 (mp-707478) | 0.4878 | 0.232 | 5 |
BiH3Ru3(CO)9 (mp-707319) | 0.4837 | 0.220 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Ru_pv Rh_pv C O |
Final Energy/Atom-7.5387 eV |
Corrected Energy-483.8892 eV
Uncorrected energy = -467.4012 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -483.8892 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)