Final Magnetic Moment1.400 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.307 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density6.63 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 116.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.000 | 155.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.001 | 155.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.003 | 155.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.008 | 155.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 1> | 0.020 | 66.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.021 | 66.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.026 | 299.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.033 | 271.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.038 | 271.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.038 | 116.4 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.039 | 66.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.040 | 125.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.047 | 219.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.047 | 282.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.049 | 116.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.049 | 299.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.054 | 282.2 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.054 | 94.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.057 | 250.8 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.060 | 108.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.062 | 94.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.063 | 267.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.068 | 94.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.069 | 271.7 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.069 | 267.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.075 | 94.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.077 | 194.0 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.086 | 267.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.088 | 66.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.093 | 156.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.094 | 62.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.095 | 217.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.097 | 313.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.099 | 125.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.102 | 271.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.103 | 133.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.103 | 94.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.107 | 125.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.110 | 62.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.115 | 249.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.117 | 38.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.118 | 38.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.122 | 249.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.125 | 250.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.132 | 66.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.139 | 125.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.146 | 217.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.153 | 271.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.160 | 194.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
342 | 122 | 90 | 0 | 0 | 0 |
122 | 342 | 90 | 0 | 0 | 0 |
90 | 90 | 377 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1.1 | -0.6 | 0 | 0 | 0 |
-1.1 | 3.5 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.2 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV106 GPa |
Bulk Modulus KV185 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR185 GPa |
Shear Modulus GVRH103 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.2326 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.7350 | 0.180 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.2162 | 0.000 | 3 |
Ta5Ge3 (mp-17013) | 0.0577 | 0.088 | 2 |
Hf5Ga3 (mp-22337) | 0.1166 | 0.000 | 2 |
Ti5Ga3 (mp-30674) | 0.0522 | 0.011 | 2 |
Hf5Al3 (mp-2361) | 0.0831 | 0.053 | 2 |
Mn5Ge3 (mp-617291) | 0.0804 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si |
Final Energy/Atom-7.6338 eV |
Corrected Energy-122.1412 eV
-122.1412 eV = -122.1412 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)