Final Magnetic Moment0.006 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 / Atom0.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density11.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + Zn |
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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | -0.121 | 286.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | -0.094 | 136.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | -0.061 | 204.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | -0.040 | 122.6 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | -0.035 | 286.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | -0.005 | 122.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.004 | 201.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.011 | 27.3 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.017 | 54.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.019 | 122.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.022 | 153.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.023 | 260.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.025 | 327.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.030 | 216.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.031 | 177.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.034 | 234.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.037 | 86.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.042 | 122.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.042 | 109.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.043 | 122.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.044 | 234.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.045 | 177.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.047 | 327.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.047 | 302.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.049 | 302.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.056 | 299.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.056 | 134.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 0.068 | 227.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.070 | 173.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.071 | 86.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.080 | 214.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.082 | 245.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.088 | 109.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.093 | 122.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.096 | 122.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.096 | 234.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.105 | 313.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.109 | 245.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.109 | 201.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.112 | 218.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.113 | 327.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.119 | 43.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.121 | 286.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.122 | 227.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.122 | 216.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.124 | 153.4 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.125 | 134.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.126 | 173.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.133 | 276.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.133 | 153.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 189 | 117 | 0 | 0 | 0 |
189 | 159 | 117 | 0 | 0 | 0 |
117 | 117 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-14.7 | 19.2 | -2.5 | 0 | 0 | 0 |
19.2 | -14.7 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV62 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR-467 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH-203 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy-5.66 |
Poisson's Ratio1.69 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.4354 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.4631 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7158 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.7116 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.7361 | 0.193 | 4 |
Th3O (mp-979038) | 0.0414 | 1.587 | 2 |
UPb (mp-571407) | 0.0391 | 0.557 | 2 |
Sc3Sb (mp-978546) | 0.0078 | 0.088 | 2 |
Sc3Pb (mp-978531) | 0.0313 | 0.038 | 2 |
Rb3Ac (mp-975055) | 0.0395 | 0.483 | 2 |
Na (mp-974920) | 0.4931 | 0.002 | 1 |
Rb (mp-975519) | 0.4198 | 0.017 | 1 |
Ba (mp-1058581) | 0.3990 | 0.019 | 1 |
Tl (mp-151) | 0.5049 | 0.010 | 1 |
In (mp-1055994) | 0.3976 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Os_pv |
Final Energy/Atom-3.6430 eV |
Corrected Energy-14.5722 eV
-14.5722 eV = -14.5722 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)