Final Magnetic Moment3.287 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-0.064 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density9.67 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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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.
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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] |
---|---|---|---|---|
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.000 | 66.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.008 | 58.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.012 | 66.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.017 | 66.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.024 | 66.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.033 | 143.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.033 | 82.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.034 | 66.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.035 | 110.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.040 | 130.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.054 | 184.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.055 | 213.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.061 | 25.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.062 | 92.3 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.064 | 75.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.066 | 143.6 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.066 | 14.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.067 | 162.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 0.068 | 113.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.068 | 140.2 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.075 | 75.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.078 | 205.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.079 | 133.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.080 | 92.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.085 | 25.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.086 | 146.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.086 | 72.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.088 | 110.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.091 | 92.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.095 | 92.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 0.096 | 113.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.104 | 205.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.105 | 97.7 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 0.112 | 179.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.112 | 92.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.131 | 260.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.133 | 29.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.143 | 29.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.144 | 140.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.147 | 92.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.156 | 126.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.158 | 162.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.160 | 82.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.168 | 153.9 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.169 | 113.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.169 | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.170 | 92.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.174 | 66.4 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.174 | 82.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 0.176 | 146.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
293 | 62 | 125 | 0 | 0 | 0 |
62 | 293 | 125 | 0 | 0 | 0 |
125 | 125 | 254 | 0 | 0 | 0 |
0 | 0 | 0 | 99 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | 0 | -2.1 | 0 | 0 | 0 |
0 | 4.3 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 10.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV82 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0960 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0028 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0520 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0109 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0365 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1876 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3318 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3767 | 0.193 | 4 |
Rb3Li (mp-974959) | 0.0014 | 0.148 | 2 |
Rb3Hf (mp-974972) | 0.0000 | 1.210 | 2 |
PdAu3 (mp-973839) | 0.0069 | 0.000 | 2 |
TmAu4 (mp-1068348) | 0.0053 | 0.000 | 2 |
ErAu4 (mp-1070583) | 0.0059 | 0.000 | 2 |
Pr (mp-97) | 0.0376 | 0.008 | 1 |
Sm (mp-21377) | 0.0227 | 0.011 | 1 |
Hg (mp-753304) | 0.0466 | 0.012 | 1 |
Dy (mp-10750) | 0.0484 | 0.021 | 1 |
Rb (mp-12628) | 0.0384 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Pd |
Final Energy/Atom-6.8886 eV |
Corrected Energy-13.7773 eV
-13.7773 eV = -13.7773 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)