Final Magnetic Moment0.604 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 / Atom0.000 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. |
Density9.05 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|---|
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.011 | 61.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.018 | 139.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.021 | 110.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.021 | 110.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.027 | 69.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.028 | 85.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.028 | 307.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.031 | 191.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.034 | 61.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.042 | 61.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.045 | 139.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.048 | 156.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.052 | 191.4 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.060 | 213.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.076 | 69.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.078 | 85.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.082 | 209.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.089 | 61.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.093 | 21.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.094 | 295.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.095 | 156.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.099 | 110.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.104 | 295.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.107 | 110.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.109 | 61.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.114 | 139.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.114 | 85.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.115 | 191.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.116 | 85.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.123 | 160.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.131 | 139.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.131 | 110.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.133 | 313.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.135 | 330.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.137 | 277.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.142 | 160.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.148 | 191.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.152 | 104.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.154 | 332.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.154 | 61.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.169 | 156.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.170 | 221.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.176 | 278.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.209 | 69.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.214 | 85.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.218 | 156.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.222 | 270.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.223 | 86.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.225 | 313.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.230 | 121.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
276 | 159 | 159 | 0 | 0 | 0 |
159 | 276 | 159 | 0 | 0 | 0 |
159 | 159 | 276 | 0 | 0 | 0 |
0 | 0 | 0 | 132 | 0 | 0 |
0 | 0 | 0 | 0 | 132 | 0 |
0 | 0 | 0 | 0 | 0 | 132 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.3 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.6 | 0 | 0 |
0 | 0 | 0 | 0 | 7.6 | 0 |
0 | 0 | 0 | 0 | 0 | 7.6 |
Shear Modulus GV102 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH95 GPa |
Bulk Modulus KVRH198 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.29 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -5.776 | 10.932 | 10.919 | 7.484 | |||
pack_evans_james | -5.776 | 10.933 | 1.209 | 3.827 | |||
vinet | -5.777 | 10.921 | 11.157 | 5.929 | |||
tait | -5.776 | 10.923 | 1.222 | 6.006 | |||
birch_euler | -5.776 | 10.929 | 1.372 | 0.863 | |||
pourier_tarantola | -5.779 | 10.914 | 0.214 | 2.964 | |||
birch_lagrange | -5.788 | 10.912 | 0.808 | 6.608 | |||
murnaghan | -5.775 | 10.949 | 1.179 | 3.637 |
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 |
Hg3Au (mp-973055) | 0.0000 | 0.152 | 2 |
CeIn3 (mp-20369) | 0.0000 | 0.000 | 2 |
La3In (mp-20909) | 0.0000 | 0.000 | 2 |
Ce3Tl (mp-21412) | 0.0000 | 0.000 | 2 |
MgSn3 (mp-1094802) | 0.0000 | 0.052 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv |
Final Energy/Atom-5.7798 eV |
Corrected Energy-5.7798 eV
Uncorrected energy = -5.7798 eV
Corrected energy = -5.7798 eV
|
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)