Final Magnetic Moment1.998 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-0.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.17 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.005 | 93.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.006 | 116.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.008 | 116.2 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.009 | 69.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.013 | 209.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.014 | 160.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.014 | 302.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.015 | 93.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.016 | 279.0 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.017 | 186.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.017 | 186.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.018 | 116.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 0.019 | 279.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.022 | 131.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.030 | 98.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.033 | 93.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.035 | 280.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.036 | 133.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.043 | 133.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.044 | 213.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.044 | 263.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.046 | 197.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.052 | 173.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.053 | 69.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.067 | 190.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.068 | 190.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.070 | 133.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.071 | 263.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.078 | 98.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.082 | 116.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.090 | 93.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.092 | 98.8 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.096 | 116.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.108 | 213.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.110 | 296.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.115 | 348.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.117 | 240.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.125 | 107.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.133 | 173.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.137 | 142.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.143 | 120.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.143 | 95.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 0.153 | 302.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.154 | 95.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.156 | 116.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.170 | 186.0 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 0.175 | 255.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.183 | 116.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.184 | 284.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.185 | 152.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
415 | 169 | 133 | 25 | 0 | 0 |
169 | 415 | 133 | -25 | 0 | 0 |
133 | 133 | 428 | 0 | 0 | 0 |
25 | -25 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 25 |
0 | 0 | 0 | 0 | 25 | 123 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -1.1 | -0.6 | -1 | 0 | 0 |
-1.1 | 3.1 | -0.6 | 1 | 0 | 0 |
-0.6 | -0.6 | 2.7 | 0 | 0 | 0 |
-1 | 1 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | -2 |
0 | 0 | 0 | 0 | -2 | 8.5 |
Shear Modulus GV122 GPa |
Bulk Modulus KV237 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR236 GPa |
Shear Modulus GVRH119 GPa |
Bulk Modulus KVRH237 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li8Al3Si5 (mp-30134) | 0.2935 | 0.208 | 3 |
MnIn2W (mp-632623) | 0.2908 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.2893 | 0.000 | 3 |
TaTcPb2 (mp-632176) | 0.2946 | 0.977 | 3 |
GdCdPd2 (mp-866034) | 0.2933 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.3252 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.3252 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.3252 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.3252 | 0.211 | 4 |
VGaFeCo (mp-1066581) | 0.3252 | 0.029 | 4 |
Li5Sn2 (mp-30766) | 0.2125 | 0.000 | 2 |
Li13Sn5 (mp-30769) | 0.2130 | 0.001 | 2 |
AlNi2 (mp-1025044) | 0.2089 | 0.020 | 2 |
Li3Ga2 (mp-9568) | 0.2193 | 0.000 | 2 |
Na3Hg (mp-29551) | 0.2153 | 0.031 | 2 |
Li (mp-567337) | 0.3083 | 0.010 | 1 |
Hg (mp-1017981) | 0.3078 | 0.001 | 1 |
S (mp-1063988) | 0.3183 | 1.137 | 1 |
Sb (mp-7761) | 0.3150 | 0.239 | 1 |
V (mp-146) | 0.3100 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si |
Final Energy/Atom-7.8354 eV |
Corrected Energy-46.8705 eV
Uncorrected energy = -47.0125 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -46.8705 eV
|
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)