Final Magnetic Moment0.678 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-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density9.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInNi + Ni |
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.
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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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <1 0 0> | 0.000 | 69.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.001 | 347.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.001 | 347.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.003 | 168.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.008 | 347.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.009 | 177.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.013 | 69.6 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.013 | 250.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.014 | 111.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.016 | 157.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.025 | 125.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.027 | 55.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.027 | 177.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.035 | 208.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.037 | 222.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.045 | 83.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.046 | 334.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.052 | 334.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.059 | 125.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.065 | 111.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.067 | 27.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.069 | 208.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.077 | 48.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.082 | 314.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.086 | 354.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.086 | 59.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.092 | 39.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.093 | 208.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.094 | 222.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.096 | 157.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.108 | 125.2 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.109 | 314.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.115 | 125.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.115 | 78.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.125 | 177.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.129 | 250.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.138 | 177.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.149 | 137.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.155 | 334.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.157 | 139.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.173 | 289.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.173 | 98.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.175 | 157.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.176 | 208.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.178 | 125.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.179 | 125.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.183 | 27.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.184 | 196.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.186 | 168.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.190 | 236.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 127 | 127 | 0 | 0 | 0 |
127 | 196 | 127 | 0 | 0 | 0 |
127 | 127 | 196 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -4.1 | -4.1 | 0 | 0 | 0 |
-4.1 | 10.4 | -4.1 | 0 | 0 | 0 |
-4.1 | -4.1 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV69 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH150 GPa |
Elastic Anisotropy1.28 |
Poisson's Ratio0.32 |
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 |
SrBi3 (mp-23159) | 0.0000 | 0.001 | 2 |
In3Sb (mp-1021668) | 0.0000 | 0.092 | 2 |
TiCo3 (mp-608) | 0.0000 | 0.000 | 2 |
LuPb3 (mp-11494) | 0.0000 | 0.000 | 2 |
PaRh3 (mp-30825) | 0.0000 | 0.000 | 2 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 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: In_d Ni_pv |
Final Energy/Atom-5.0644 eV |
Corrected Energy-20.2574 eV
Uncorrected energy = -20.2574 eV
Corrected energy = -20.2574 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)