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-0.567 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. |
Density7.05 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.004 | 225.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.008 | 100.2 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.009 | 250.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.018 | 116.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.022 | 133.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.030 | 133.6 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.032 | 301.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.036 | 317.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.036 | 225.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 0.041 | 250.4 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 0.043 | 329.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.050 | 313.7 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.052 | 167.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.062 | 108.2 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 0.067 | 150.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 0.068 | 250.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.069 | 301.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 0.074 | 250.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.074 | 133.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.075 | 133.6 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 0.079 | 104.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.087 | 301.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.087 | 250.4 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.091 | 226.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.096 | 283.8 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.108 | 133.6 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.108 | 317.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.109 | 156.8 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.112 | 250.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.113 | 150.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 0.114 | 219.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.124 | 200.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.127 | 133.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 0.129 | 317.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.130 | 283.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.147 | 133.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.163 | 283.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.171 | 16.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.185 | 233.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.185 | 233.7 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.200 | 333.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.201 | 56.6 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.206 | 233.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.210 | 261.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.211 | 133.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.214 | 133.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.215 | 156.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.228 | 225.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.231 | 100.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.239 | 225.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
175 | 60 | 69 | 0 | 0 | 0 |
60 | 167 | 58 | 0 | 0 | 0 |
69 | 58 | 184 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.8 | -2.2 | 0 | 0 | 0 |
-1.8 | 7.2 | -1.6 | 0 | 0 | 0 |
-2.2 | -1.6 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.1 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV64 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiGa2 (mp-571342) | 0.2648 | 0.000 | 2 |
HfGa2 (mp-11440) | 0.2140 | 0.000 | 2 |
LaSn2 (mp-1077735) | 0.1636 | 0.014 | 2 |
SmSn2 (mp-1077593) | 0.2396 | 0.000 | 2 |
ScGa2 (mp-11413) | 0.3049 | 0.023 | 2 |
Mn (mp-542909) | 0.6900 | 0.055 | 1 |
W (mp-1065340) | 0.6183 | 0.491 | 1 |
Cs (mp-1012110) | 0.6896 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ga_d |
Final Energy/Atom-5.4349 eV |
Corrected Energy-32.6096 eV
-32.6096 eV = -32.6096 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)