Final Magnetic Moment3.179 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density8.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn + 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 344.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.001 | 43.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.001 | 344.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.003 | 172.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.005 | 297.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.005 | 297.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.005 | 297.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.013 | 99.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.015 | 86.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.015 | 43.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.016 | 49.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.018 | 131.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.018 | 315.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.018 | 175.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.019 | 49.5 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.021 | 148.6 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.027 | 99.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.037 | 315.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.037 | 35.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.038 | 245.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.040 | 245.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.041 | 344.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.046 | 215.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.047 | 245.2 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.057 | 297.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.060 | 86.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.062 | 301.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.063 | 344.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.064 | 215.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.066 | 175.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.069 | 245.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.090 | 346.8 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.090 | 196.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.092 | 172.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.096 | 350.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.097 | 344.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.121 | 198.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.122 | 215.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.125 | 215.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.130 | 315.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.137 | 245.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.160 | 245.2 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.162 | 196.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.164 | 215.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.167 | 105.1 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.185 | 333.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.186 | 247.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.200 | 215.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.226 | 175.2 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.234 | 111.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 41 | 41 | -0 | -0 | -0 |
41 | 168 | 21 | 0 | -0 | 0 |
41 | 21 | 168 | 0 | -0 | -0 |
-0 | 0 | 0 | 62 | 0 | -0 |
-0 | -0 | -0 | 0 | 43 | 0 |
-0 | 0 | -0 | -0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 6.3 | -0.5 | 0 | 0 | 0 |
-1.4 | -0.5 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 23.2 | 0 |
0 | 0 | 0 | 0 | 0 | 23.2 |
Shear Modulus GV57 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta2Be (mp-11278) | 0.0358 | 0.000 | 2 |
Hf2Ni (mp-861) | 0.0748 | 0.002 | 2 |
Mn2B (mp-20318) | 0.0714 | 0.000 | 2 |
Th2Pd (mp-1148) | 0.0355 | 0.000 | 2 |
Ta2Co (mp-574) | 0.0368 | 0.000 | 2 |
Nb4CoSi (mp-10003) | 0.2453 | 0.005 | 3 |
Zr4CuP (mp-581733) | 0.1969 | 0.057 | 3 |
Nb4SiNi (mp-22396) | 0.2193 | 0.010 | 3 |
Nb4FeSi (mp-22312) | 0.2919 | 0.044 | 3 |
Nb4CoP (mp-21447) | 0.1176 | 0.043 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points63 |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Sn_d |
Final Energy/Atom-5.4715 eV |
Corrected Energy-32.8291 eV
-32.8291 eV = -32.8291 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)