Final Magnetic Moment0.125 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.301 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density10.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa2Ru + Ru |
Band Gap0.000 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.002 | 116.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.003 | 116.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.003 | 119.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.003 | 206.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.005 | 119.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.005 | 206.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.009 | 266.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.013 | 246.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.023 | 165.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.023 | 246.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.029 | 51.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.029 | 63.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.030 | 15.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.031 | 39.0 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.031 | 324.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.032 | 192.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.040 | 101.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.043 | 270.3 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.049 | 211.2 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.057 | 272.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.058 | 220.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.060 | 246.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.071 | 73.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.072 | 285.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.074 | 103.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.079 | 82.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.080 | 91.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.081 | 246.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.086 | 194.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.089 | 142.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.094 | 190.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.098 | 82.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.102 | 116.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.103 | 111.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.112 | 156.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.117 | 350.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.121 | 116.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.123 | 321.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.130 | 111.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.132 | 302.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.157 | 183.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.161 | 82.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.164 | 116.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.167 | 293.8 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.169 | 254.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.172 | 18.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.174 | 174.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.175 | 165.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.179 | 26.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.180 | 174.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
290 | 156 | 156 | -0 | -0 | 0 |
156 | 290 | 156 | -0 | -0 | 0 |
156 | 156 | 290 | -0 | -0 | 0 |
-0 | -0 | -0 | 106 | 0 | -0 |
-0 | -0 | -0 | 0 | 106 | -0 |
0 | 0 | 0 | -0 | -0 | 106 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.5 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.4 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV90 GPa |
Bulk Modulus KV201 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH201 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ru_pv |
Final Energy/Atom-6.4520 eV |
Corrected Energy-12.9040 eV
-12.9040 eV = -12.9040 eV (uncorrected energy)
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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)