Final Magnetic Moment0.010 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 / Atom0.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.393 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. |
Density11.44 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 131.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.001 | 213.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.002 | 136.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.006 | 97.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.009 | 131.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.011 | 136.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.015 | 123.8 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.015 | 219.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.016 | 137.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.017 | 151.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.022 | 73.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.024 | 123.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.034 | 97.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.043 | 155.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.043 | 175.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.044 | 55.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.047 | 131.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.047 | 219.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.048 | 155.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.049 | 175.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.051 | 100.4 |
GaTe (mp-542812) | <1 1 0> | <1 1 0> | 0.055 | 194.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.056 | 121.7 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.059 | 38.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.060 | 55.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.060 | 330.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.061 | 137.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.063 | 100.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.063 | 292.9 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.063 | 330.0 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.072 | 272.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.078 | 73.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.085 | 14.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.086 | 137.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.086 | 140.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.088 | 48.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.093 | 136.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.093 | 40.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.094 | 43.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.095 | 87.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.098 | 60.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.103 | 97.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.108 | 233.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.108 | 43.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.109 | 43.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.114 | 100.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.116 | 58.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 0.121 | 213.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.125 | 97.2 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.125 | 77.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 119 | 119 | 0 | 0 | -0 |
119 | 146 | 120 | 0 | 0 | 0 |
119 | 120 | 146 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
-0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26 | -11.6 | -11.6 | 0 | 0 | 0 |
-11.6 | 25.7 | -11.5 | 0 | 0 | 0 |
-11.6 | -11.5 | 25.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13.2 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV50 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy4.56 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0027 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0658 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.0867 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.1000 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.0952 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2658 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3065 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3582 | 0.193 | 4 |
Cs3Ni (mp-985605) | 0.0130 | 0.701 | 2 |
NiGe3 (mp-976774) | 0.0134 | 0.411 | 2 |
RuAu3 (mp-974364) | 0.0001 | 0.366 | 2 |
UF3 (mp-865239) | 0.0026 | 0.134 | 2 |
MgCd3 (mp-1094771) | 0.0104 | 0.026 | 2 |
K (mp-972981) | 0.2043 | 0.008 | 1 |
Pr (mp-567630) | 0.1878 | 0.008 | 1 |
Sc (mp-1055932) | 0.2174 | 0.052 | 1 |
Ca (mp-45) | 0.1697 | 0.001 | 1 |
Pr (mp-1059528) | 0.2434 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Pt |
Final Energy/Atom-7.5933 eV |
Corrected Energy-30.3732 eV
-30.3732 eV = -30.3732 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)