Final Magnetic Moment0.007 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-0.339 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. |
Density8.80 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] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.000 | 110.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 69.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.005 | 42.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.007 | 110.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.008 | 85.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.009 | 124.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.012 | 124.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.013 | 85.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.015 | 110.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.024 | 133.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.024 | 69.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.027 | 166.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.029 | 27.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.034 | 333.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.039 | 166.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.040 | 171.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.042 | 124.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.043 | 42.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.046 | 276.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.053 | 225.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.055 | 200.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.057 | 235.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.057 | 121.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.064 | 242.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.076 | 242.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.077 | 90.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.079 | 207.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.081 | 55.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.081 | 233.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.086 | 83.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.087 | 304.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.087 | 27.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.090 | 221.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.093 | 166.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.094 | 235.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.097 | 332.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.099 | 300.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.099 | 221.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.100 | 332.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.101 | 233.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.103 | 60.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.120 | 249.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.126 | 225.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.130 | 110.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.147 | 345.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.149 | 85.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.150 | 124.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.150 | 233.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.151 | 333.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.154 | 152.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 136 | 91 | 0 | 0 | 0 |
136 | 165 | 91 | 0 | 0 | 0 |
91 | 91 | 186 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.4 | -14.7 | -2.3 | 0 | 0 | 0 |
-14.7 | 19.4 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV55 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR128 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy2.55 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.2218 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.2496 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5132 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5304 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5619 | 0.193 | 4 |
DyAl3 (mp-31178) | 0.0072 | 0.143 | 2 |
Zn3Pd (mp-865357) | 0.0036 | 0.000 | 2 |
Zn3Ir (mp-865362) | 0.0143 | 0.000 | 2 |
ScAl3 (mp-999204) | 0.0180 | 0.093 | 2 |
Zr3Sn (mp-1094255) | 0.0071 | 0.041 | 2 |
Na (mp-974920) | 0.2797 | 0.002 | 1 |
Rb (mp-975519) | 0.2061 | 0.017 | 1 |
Ba (mp-1058581) | 0.2661 | 0.019 | 1 |
Tl (mp-151) | 0.2915 | 0.010 | 1 |
In (mp-1055994) | 0.1838 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Rh_pv |
Final Energy/Atom-3.1181 eV |
Corrected Energy-12.4725 eV
-12.4725 eV = -12.4725 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)