Final Magnetic Moment0.008 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 / Atom0.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.486 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. |
Density8.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePd3 + 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <1 0 0> | 0.000 | 69.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.000 | 348.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.002 | 348.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.005 | 348.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.005 | 168.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.006 | 222.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.008 | 250.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.012 | 177.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.015 | 55.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.018 | 69.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.020 | 111.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.022 | 157.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.024 | 334.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.025 | 208.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.025 | 111.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.025 | 334.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.030 | 125.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.033 | 83.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.033 | 177.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.036 | 125.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.046 | 208.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.054 | 48.2 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.058 | 334.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.060 | 78.7 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.061 | 139.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.061 | 315.0 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.067 | 315.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.069 | 157.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.070 | 334.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.071 | 125.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.074 | 27.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.078 | 111.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.080 | 222.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.080 | 125.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.081 | 216.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.081 | 98.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.083 | 208.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.084 | 354.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.086 | 125.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.092 | 125.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.099 | 208.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.100 | 39.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.102 | 59.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.104 | 250.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.106 | 39.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.108 | 137.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.115 | 177.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.119 | 289.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.119 | 196.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.122 | 334.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
166 | 162 | 162 | 0 | 0 | 0 |
162 | 166 | 162 | 0 | 0 | 0 |
162 | 162 | 166 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
160.6 | -79.3 | -79.3 | 0 | 0 | 0 |
-79.3 | 160.6 | -79.3 | 0 | 0 | 0 |
-79.3 | -79.3 | 160.6 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV42 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy36.94 |
Poisson's Ratio0.43 |
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 |
ZrPd3 (mp-1017543) | 0.0000 | 0.025 | 2 |
TaCo3 (mp-11358) | 0.0000 | 0.010 | 2 |
ZrRh3 (mp-229) | 0.0000 | 0.000 | 2 |
La3Sn (mp-1681) | 0.0000 | 0.000 | 2 |
ThPb3 (mp-21381) | 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: Fe_pv Pd |
Final Energy/Atom-7.1967 eV |
Corrected Energy-28.7867 eV
-28.7867 eV = -28.7867 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)