Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 0 1> | <1 0 1> | 0.003 | 259.8 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.005 | 139.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.011 | 123.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.019 | 39.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.021 | 258.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.024 | 79.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.024 | 178.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.025 | 159.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.027 | 159.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.027 | 178.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.031 | 317.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.032 | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.034 | 278.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.035 | 99.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.038 | 317.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.039 | 123.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.039 | 324.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.041 | 317.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.042 | 298.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.043 | 159.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.044 | 298.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.045 | 298.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.049 | 262.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.057 | 324.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.070 | 99.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.071 | 139.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.077 | 309.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.077 | 309.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.088 | 178.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.088 | 317.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.093 | 179.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.094 | 317.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.094 | 159.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.097 | 185.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.097 | 298.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.105 | 139.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.107 | 178.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.112 | 258.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.115 | 309.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.115 | 139.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.116 | 139.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.116 | 278.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 0.117 | 259.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.121 | 87.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.123 | 298.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.124 | 178.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.130 | 218.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.137 | 123.7 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.149 | 278.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.151 | 159.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 27 | 26 | 0 | 0 | 0 |
27 | 91 | 26 | 0 | 0 | 0 |
26 | 26 | 152 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -3.2 | -1.6 | 0.0 | 0 | 0 |
-3.2 | 12.4 | -1.6 | -0.0 | 0 | 0 |
-1.6 | -1.6 | 7.1 | -0.0 | 0 | 0 |
0.0 | -0.0 | -0.0 | 26.6 | 0 | 0 |
0 | 0 | 0 | 0 | 26.6 | 0 |
0 | 0 | 0 | 0 | 0 | 25.3 |
Shear Modulus GV40 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSiNi (mp-7030) | 0.4092 | 0.000 | 3 |
ThCoSi (mp-1025025) | 0.4061 | 0.000 | 3 |
EuZnGe (mp-1018702) | 0.4069 | 0.101 | 3 |
LaAsIr (mp-1071028) | 0.4841 | 0.002 | 3 |
LaGeIr (mp-1077512) | 0.4206 | 0.000 | 3 |
LaSi2 (mp-2062) | 0.1143 | 0.000 | 2 |
BaGe2 (mp-2611) | 0.0555 | 0.025 | 2 |
YbSi2 (mp-1077404) | 0.2014 | 0.000 | 2 |
CaSi2 (mp-862) | 0.2306 | 0.011 | 2 |
EuSi2 (mp-1072248) | 0.2356 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-4.5457 eV |
Corrected Energy-27.2743 eV
-27.2743 eV = -27.2743 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)