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-0.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.005 | 238.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.006 | 29.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.007 | 42.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.009 | 29.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.010 | 42.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.012 | 313.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.030 | 283.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.031 | 134.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.032 | 63.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.033 | 189.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.034 | 223.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.036 | 103.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.041 | 283.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.043 | 134.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.045 | 232.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.046 | 189.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.048 | 180.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.049 | 168.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.066 | 168.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.076 | 223.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.093 | 189.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.098 | 295.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.108 | 313.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.109 | 77.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.112 | 223.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.112 | 63.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.118 | 232.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.122 | 134.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.131 | 189.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.139 | 298.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.145 | 253.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.155 | 189.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.162 | 84.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.165 | 316.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.198 | 42.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.198 | 63.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.209 | 119.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.224 | 168.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.226 | 164.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.240 | 295.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.243 | 74.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.248 | 134.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.259 | 283.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.259 | 238.6 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.261 | 274.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.266 | 189.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.266 | 343.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.280 | 328.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.284 | 268.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.295 | 298.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
349 | 171 | 171 | 0 | 0 | 0 |
171 | 349 | 171 | 0 | 0 | 0 |
171 | 171 | 349 | 0 | 0 | 0 |
0 | 0 | 0 | 166 | 0 | 0 |
0 | 0 | 0 | 0 | 166 | 0 |
0 | 0 | 0 | 0 | 0 | 166 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 4.2 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV135 GPa |
Bulk Modulus KV230 GPa |
Shear Modulus GR123 GPa |
Bulk Modulus KR230 GPa |
Shear Modulus GVRH129 GPa |
Bulk Modulus KVRH230 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
YbTl3 (mp-570164) | 0.0000 | 0.000 | 2 |
U3Si (mp-570637) | 0.0000 | 0.018 | 2 |
Rb3Os (mp-1066774) | 0.0000 | 1.446 | 2 |
LaTl3 (mp-2001) | 0.0000 | 0.000 | 2 |
URu3 (mp-1263) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Rh_pv |
Final Energy/Atom-8.1151 eV |
Corrected Energy-32.4602 eV
-32.4602 eV = -32.4602 eV (uncorrected energy)
|
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)