Final Magnetic Moment0.002 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-0.663 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. |
Density4.96 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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.000 | 170.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.003 | 245.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.005 | 151.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.007 | 207.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.008 | 151.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.008 | 240.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.010 | 314.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.014 | 245.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.020 | 245.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.020 | 264.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.024 | 151.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.025 | 151.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.038 | 132.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.038 | 94.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.039 | 226.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.040 | 132.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.052 | 151.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.052 | 300.2 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.056 | 151.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.058 | 120.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.058 | 151.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.059 | 132.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.063 | 151.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.069 | 37.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.071 | 283.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.072 | 245.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.082 | 37.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.083 | 314.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.090 | 251.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.091 | 151.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.093 | 283.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.110 | 170.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.111 | 245.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.111 | 151.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.117 | 264.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.119 | 94.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.125 | 18.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.129 | 321.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.130 | 245.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.131 | 151.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.138 | 302.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.152 | 132.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.154 | 283.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.160 | 251.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.176 | 170.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.191 | 358.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.198 | 254.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.211 | 261.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.245 | 245.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.246 | 188.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 39 | 68 | 0 | 0 | 0 |
39 | 116 | 68 | 0 | 0 | 0 |
68 | 68 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.5 | -0.5 | -6.4 | 0 | 0 | 0 |
-0.5 | 12.5 | -6.4 | 0 | 0 | 0 |
-6.4 | -6.4 | 14.7 | 0 | 0 | 0 |
0 | 0 | 0 | 25.1 | 0 | 0 |
0 | 0 | 0 | 0 | 25.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22.4 |
Shear Modulus GV37 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSiNi (mp-7030) | 0.3103 | 0.000 | 3 |
ThCoSi (mp-1025025) | 0.3268 | 0.000 | 3 |
EuZnGe (mp-1018702) | 0.3234 | 0.101 | 3 |
LaAsIr (mp-1071028) | 0.3847 | 0.002 | 3 |
LaGeIr (mp-1077512) | 0.3225 | 0.000 | 3 |
BaGe2 (mp-2611) | 0.1587 | 0.025 | 2 |
SrSi2 (mp-1727) | 0.1143 | 0.000 | 2 |
YbSi2 (mp-1077404) | 0.1134 | 0.000 | 2 |
CaSi2 (mp-862) | 0.1433 | 0.011 | 2 |
EuSi2 (mp-1072248) | 0.1460 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Si |
Final Energy/Atom-5.9244 eV |
Corrected Energy-35.5464 eV
-35.5464 eV = -35.5464 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)