Final Magnetic Moment0.005 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-0.230 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. |
Density11.39 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 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.001 | 43.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.004 | 69.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.006 | 69.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.007 | 111.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.017 | 111.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.020 | 125.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.031 | 86.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.031 | 277.8 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.035 | 225.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.036 | 133.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.037 | 334.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.041 | 55.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.047 | 125.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.050 | 90.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.050 | 167.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.050 | 171.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.053 | 111.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.062 | 27.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.064 | 43.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.064 | 305.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.065 | 83.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.071 | 166.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.075 | 200.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.077 | 236.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.078 | 121.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.079 | 243.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.081 | 167.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.082 | 300.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.086 | 233.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.100 | 347.2 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.101 | 125.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.114 | 222.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.134 | 208.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.136 | 333.3 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.143 | 111.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.143 | 250.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.145 | 333.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.146 | 138.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.150 | 222.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.151 | 60.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.153 | 86.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.155 | 125.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.156 | 208.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.159 | 267.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.171 | 27.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.176 | 86.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.176 | 194.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.179 | 125.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.180 | 236.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.189 | 194.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 150 | 108 | 0 | 0 | 0 |
150 | 185 | 108 | 0 | 0 | 0 |
108 | 108 | 208 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 115 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.4 | -12 | -2.3 | 0 | 0 | 0 |
-12 | 16.4 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 8.7 |
Shear Modulus GV62 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy2.23 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.2075 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2353 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4998 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5189 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5510 | 0.193 | 4 |
K3Y (mp-973271) | 0.0106 | 0.572 | 2 |
Sm3Ag (mp-978790) | 0.0142 | 0.156 | 2 |
Rb3Ba (mp-975053) | 0.0106 | 0.154 | 2 |
Zn3Pd (mp-865357) | 0.0107 | 0.000 | 2 |
Zr3Sn (mp-1094255) | 0.0071 | 0.041 | 2 |
Na (mp-974920) | 0.2654 | 0.002 | 1 |
Rb (mp-975519) | 0.1918 | 0.017 | 1 |
Ba (mp-1058581) | 0.2616 | 0.019 | 1 |
Tl (mp-151) | 0.2773 | 0.010 | 1 |
In (mp-1055994) | 0.1695 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ir |
Final Energy/Atom-3.3847 eV |
Corrected Energy-13.5387 eV
-13.5387 eV = -13.5387 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)