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-0.459 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. |
Density7.88 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 |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
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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] |
---|---|---|---|---|
Al (mp-134) | <1 1 0> | <1 1 0> | 0.000 | 69.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.000 | 84.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 110.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.009 | 61.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.012 | 110.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.014 | 69.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.014 | 84.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.021 | 21.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.022 | 61.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.024 | 155.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.024 | 328.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.026 | 12.2 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.026 | 211.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.027 | 17.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.028 | 21.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.032 | 110.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.041 | 159.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.043 | 138.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.044 | 190.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.045 | 275.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.053 | 190.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.053 | 159.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.055 | 103.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.061 | 61.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.072 | 61.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.085 | 294.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.093 | 138.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.093 | 190.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.094 | 311.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.095 | 208.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.105 | 155.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.120 | 190.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.127 | 190.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.133 | 73.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.136 | 311.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.138 | 51.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.140 | 61.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.142 | 269.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.148 | 138.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.153 | 276.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.157 | 155.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.157 | 225.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.159 | 63.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.170 | 225.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.177 | 155.7 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.185 | 269.2 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.187 | 330.4 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.191 | 269.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.218 | 305.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.223 | 110.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
310 | 168 | 168 | 0 | 0 | 0 |
168 | 310 | 168 | 0 | 0 | 0 |
168 | 168 | 310 | 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) |
|||||
---|---|---|---|---|---|
5.2 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 5.2 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.2 | 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 GV107 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH103 GPa |
Bulk Modulus KVRH215 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.29 |
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 |
In3Sb (mp-1021668) | 0.0000 | 0.092 | 2 |
YbPd3 (mp-2391) | 0.0000 | 0.000 | 2 |
TiOs3 (mp-980203) | 0.0000 | 0.222 | 2 |
HoGa3 (mp-2688) | 0.0000 | 0.000 | 2 |
ScAl3 (mp-2121) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 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: Si Ni_pv |
Final Energy/Atom-6.1498 eV |
Corrected Energy-24.5990 eV
-24.5990 eV = -24.5990 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)