Final Magnetic Moment6.724 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 / Atom0.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density8.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSn + 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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 72.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.005 | 165.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.006 | 75.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.008 | 126.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.008 | 218.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.010 | 123.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.011 | 25.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.011 | 204.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.013 | 61.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.014 | 75.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.015 | 131.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.016 | 185.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.017 | 131.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.018 | 165.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.019 | 185.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.020 | 72.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.022 | 61.9 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.022 | 75.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.024 | 14.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.025 | 218.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.031 | 25.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.033 | 165.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.034 | 131.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.039 | 185.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.046 | 116.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.046 | 101.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.051 | 131.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.052 | 165.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.057 | 185.6 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.063 | 247.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.072 | 277.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.072 | 72.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.073 | 58.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.073 | 335.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.078 | 102.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.084 | 303.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.085 | 131.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.087 | 82.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.088 | 131.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.095 | 185.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.095 | 165.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.098 | 329.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.099 | 329.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.099 | 185.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.100 | 144.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.107 | 185.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.107 | 329.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.108 | 185.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.111 | 165.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.111 | 306.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 99 | 99 | 0 | 0 | 0 |
99 | 159 | 99 | 0 | 0 | 0 |
99 | 99 | 159 | 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) |
|||||
---|---|---|---|---|---|
11.9 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 11.9 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 11.9 | 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 GV68 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR119 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy1.65 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
NpGe3 (mp-20365) | 0.0000 | 0.000 | 2 |
AgPt3 (mp-30353) | 0.0000 | 0.071 | 2 |
Nb3Si (mp-1004) | 0.0000 | 0.220 | 2 |
TaIr3 (mp-265) | 0.0000 | 0.000 | 2 |
Ce3In (mp-20984) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.054 | 1 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sn_d |
Final Energy/Atom-7.2704 eV |
Corrected Energy-29.0814 eV
-29.0814 eV = -29.0814 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)