Final Magnetic Moment0.041 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 / Atom0.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.378 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. |
Density11.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePt + Fe |
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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.000 | 349.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.005 | 55.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.007 | 349.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.009 | 69.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.010 | 209.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.015 | 251.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.020 | 349.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.028 | 335.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.029 | 169.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.038 | 316.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.039 | 223.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.040 | 83.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.043 | 177.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.046 | 209.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.054 | 335.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.055 | 69.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.055 | 79.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.058 | 125.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.058 | 111.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.062 | 158.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.066 | 158.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.067 | 139.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.072 | 125.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.078 | 177.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.083 | 335.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.083 | 125.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.088 | 48.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.092 | 98.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.093 | 209.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.101 | 138.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.102 | 197.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.105 | 290.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.115 | 125.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.116 | 169.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.118 | 217.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.124 | 223.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.125 | 314.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.126 | 209.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.127 | 39.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.138 | 27.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.138 | 111.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.139 | 125.7 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.143 | 316.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.147 | 251.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.149 | 111.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.152 | 355.5 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.155 | 217.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.156 | 335.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.160 | 167.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.160 | 217.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 170 | 170 | 0 | 0 | 0 |
170 | 201 | 170 | 0 | 0 | 0 |
170 | 170 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.7 | -9.9 | -9.9 | 0 | 0 | 0 |
-9.9 | 21.7 | -9.9 | 0 | 0 | 0 |
-9.9 | -9.9 | 21.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13.8 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV50 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy3.37 |
Poisson's Ratio0.40 |
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 |
NpSn3 (mp-881) | 0.0000 | 0.000 | 2 |
Mn3Ge (mp-20139) | 0.0000 | 0.108 | 2 |
FePd3 (mp-21845) | 0.0000 | 0.000 | 2 |
VPt3 (mp-372) | 0.0000 | 0.009 | 2 |
Hg3Pd (mp-974617) | 0.0000 | 0.144 | 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: Fe_pv Pt |
Final Energy/Atom-7.6078 eV |
Corrected Energy-30.4313 eV
-30.4313 eV = -30.4313 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)