Final Magnetic Moment0.001 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-0.576 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. |
Density9.83 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.000 | 76.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 76.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.006 | 246.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.011 | 110.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.012 | 149.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.021 | 268.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.026 | 179.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.029 | 98.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.033 | 309.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.034 | 139.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.038 | 246.3 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.041 | 98.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.043 | 89.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.047 | 169.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.058 | 110.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.062 | 209.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.067 | 209.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.067 | 76.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.068 | 209.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.071 | 131.6 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.081 | 209.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.083 | 70.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.084 | 149.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.085 | 131.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.086 | 209.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.089 | 246.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.093 | 98.6 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.095 | 139.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.096 | 308.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.098 | 76.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.098 | 126.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.101 | 209.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.108 | 225.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.109 | 98.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.112 | 70.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.114 | 131.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.122 | 89.6 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.126 | 308.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.127 | 249.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.128 | 84.5 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.131 | 271.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.132 | 152.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.136 | 126.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.138 | 169.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.138 | 110.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.139 | 68.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.140 | 89.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.141 | 68.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.141 | 225.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.143 | 82.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
222 | 85 | 120 | 0 | 0 | 0 |
85 | 222 | 120 | 0 | 0 | 0 |
120 | 120 | 164 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.4 | 0.1 | -5.5 | 0 | 0 | 0 |
0.1 | 7.4 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 14.2 | 0 | 0 | 0 |
0 | 0 | 0 | 12.9 | 0 | 0 |
0 | 0 | 0 | 0 | 12.9 | 0 |
0 | 0 | 0 | 0 | 0 | 20.4 |
Shear Modulus GV60 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR139 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YHfMg6 (mp-1022697) | 0.5244 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.2475 | 0.000 | 3 |
CoSnRh2 (mp-1018085) | 0.5521 | 0.060 | 3 |
MnGaNi2 (mp-601285) | 0.3564 | 0.000 | 3 |
ZrIr (mp-1017541) | 0.0680 | 0.072 | 2 |
PaO3 (mp-861975) | 0.1370 | 0.000 | 2 |
LuH3 (mp-865610) | 0.0252 | 0.090 | 2 |
TiIr (mp-1235) | 0.0361 | 0.000 | 2 |
SmTl (mp-2541) | 0.0830 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Pd |
Final Energy/Atom-3.7961 eV |
Corrected Energy-7.5922 eV
-7.5922 eV = -7.5922 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)