Final Magnetic Moment12.357 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-0.351 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density7.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Si + FeSi |
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.
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 155.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.003 | 352.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.006 | 44.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.008 | 155.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.009 | 62.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.011 | 31.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.017 | 280.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.019 | 280.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.021 | 280.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.024 | 88.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.025 | 155.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.029 | 248.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.036 | 155.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.037 | 352.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.045 | 62.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.047 | 155.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.049 | 88.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.057 | 217.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.080 | 132.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.084 | 308.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.092 | 248.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.096 | 161.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.098 | 248.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.101 | 248.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.103 | 62.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.115 | 217.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.119 | 44.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.133 | 308.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.148 | 217.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.154 | 155.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.154 | 280.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.160 | 217.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.162 | 155.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.166 | 88.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.177 | 176.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.178 | 155.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.180 | 215.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.185 | 155.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.190 | 280.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.200 | 161.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.211 | 215.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.220 | 308.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.223 | 155.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.236 | 176.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.250 | 62.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.251 | 217.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.253 | 155.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.260 | 155.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.260 | 342.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.263 | 352.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
311 | 172 | 172 | 0 | 0 | 0 |
172 | 311 | 172 | 0 | 0 | 0 |
172 | 172 | 311 | 0 | 0 | 0 |
0 | 0 | 0 | 147 | 0 | 0 |
0 | 0 | 0 | 0 | 147 | 0 |
0 | 0 | 0 | 0 | 0 | 147 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.3 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 6.8 | 0 | 0 |
0 | 0 | 0 | 0 | 6.8 | 0 |
0 | 0 | 0 | 0 | 0 | 6.8 |
Shear Modulus GV116 GPa |
Bulk Modulus KV218 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH109 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li8Al3Si5 (mp-30134) | 0.1298 | 0.208 | 3 |
TaTcPb2 (mp-632176) | 0.1282 | 0.977 | 3 |
EuInAu2 (mp-866021) | 0.1366 | 0.022 | 3 |
GdCdPd2 (mp-866034) | 0.1370 | 1.289 | 3 |
BeVRu2 (mp-867874) | 0.1298 | 0.000 | 3 |
VFeCoGe (mp-1063914) | 0.1505 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.1505 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.1505 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.1505 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.1505 | 0.028 | 4 |
Fe13Co3 (mp-641526) | 0.1374 | 0.003 | 2 |
BiF3 (mp-557466) | 0.0581 | 0.268 | 2 |
Fe13Ge3 (mp-601833) | 0.0631 | 0.000 | 2 |
Fe15Co (mp-18695) | 0.1242 | 0.001 | 2 |
Na3Hg (mp-29551) | 0.1075 | 0.031 | 2 |
Cu (mp-998890) | 0.1505 | 0.037 | 1 |
Kr (mp-974400) | 0.1505 | 0.002 | 1 |
H2 (mp-632250) | 0.1505 | 0.000 | 1 |
Ge (mp-998883) | 0.1505 | 0.340 | 1 |
S (mp-1063988) | 0.1460 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si |
Final Energy/Atom-7.8681 eV |
Corrected Energy-125.8903 eV
-125.8903 eV = -125.8903 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)