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-0.883 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.233 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + CO2 + C + Ru |
Band Gap1.576 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) | <0 0 1> | <0 1 1> | 161.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 253.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 189.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 173.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 173.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 173.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 253.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 260.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 253.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 260.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 253.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 161.3 |
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 |
---|---|---|---|
Ir3(CO)8 (mp-667400) | 0.7298 | 0.213 | 3 |
Os3C10(BrO5)2 (mp-680415) | 0.6703 | 0.449 | 4 |
Os6C17S2O17 (mp-648264) | 0.6307 | 0.196 | 4 |
Os4C13S2O13 (mp-648263) | 0.4731 | 0.170 | 4 |
Fe6Ge2(CO)23 (mp-653817) | 0.6189 | 0.706 | 4 |
Fe2Os(CO)12 (mp-683792) | 0.6099 | 0.532 | 4 |
H2Ru6C18SO20 (mp-720807) | 0.5370 | 0.183 | 5 |
Fe2Co4Ge2(CO)21 (mp-652793) | 0.5911 | 0.537 | 5 |
HOs6C18S2O19 (mp-707923) | 0.4747 | 0.203 | 5 |
CoHRu(CO)6 (mp-744756) | 0.6984 | 0.322 | 5 |
Fe3PWC15BrO15 (mp-704755) | 0.7454 | 0.705 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Ru_pv C O |
Final Energy/Atom-7.8156 eV |
Corrected Energy-679.8656 eV
Uncorrected energy = -656.5076 eV
Composition-based energy adjustment (-0.687 eV/atom x 34.0 atoms) = -23.3580 eV
Corrected energy = -679.8656 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)