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-3.773 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrO2 |
Band Gap3.436 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
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%)
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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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.000 | 121.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.001 | 162.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.002 | 219.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.003 | 206.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.004 | 129.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.006 | 64.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.006 | 183.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.007 | 194.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.012 | 121.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 170.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.022 | 97.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.024 | 259.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.025 | 194.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.030 | 121.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.039 | 162.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.046 | 121.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.048 | 194.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.049 | 252.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.057 | 252.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.068 | 162.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.071 | 219.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.091 | 113.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.091 | 146.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.091 | 146.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.099 | 24.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.100 | 324.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 0.100 | 146.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.106 | 175.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.128 | 234.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.129 | 129.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.135 | 178.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.140 | 204.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.142 | 160.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.148 | 324.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.148 | 146.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.151 | 219.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.154 | 121.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.161 | 162.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.168 | 97.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.172 | 291.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.182 | 121.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.188 | 68.7 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.195 | 274.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.197 | 162.0 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.198 | 204.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.202 | 206.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.216 | 194.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.222 | 226.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.224 | 87.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.231 | 267.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
426 | 137 | 137 | 0 | 0 | 0 |
137 | 239 | 165 | 0 | 0 | 0 |
137 | 165 | 239 | 0 | 0 | 0 |
0 | 0 | 0 | 185 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.0 | -1.0 | -1.0 | 0 | -0.0 | 0.0 |
-1.0 | 8.3 | -5.1 | 0 | -0.0 | -0.0 |
-1.0 | -5.1 | 8.3 | 0 | 0.0 | -0.0 |
0 | 0 | 0 | 5.4 | 0 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 11.2 | -0.0 |
0.0 | -0.0 | -0.0 | 0 | -0.0 | 11.2 |
Shear Modulus GV104 GPa |
Bulk Modulus KV198 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy1.63 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2AgF6 (mp-765413) | 0.1083 | 0.000 | 3 |
TaCrO4 (mp-770596) | 0.0588 | 0.023 | 3 |
HfZrO4 (mp-754478) | 0.0411 | 0.040 | 3 |
MnCoO4 (mp-761556) | 0.0941 | 0.306 | 3 |
CrSbO4 (mp-774944) | 0.0930 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2494 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2553 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2356 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2441 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2034 | 0.065 | 4 |
MnO2 (mp-510408) | 0.1119 | 0.030 | 2 |
IrCl2 (mp-862845) | 0.1061 | 0.475 | 2 |
MgH2 (mp-23710) | 0.1137 | 0.000 | 2 |
CeSe2 (mp-1080268) | 0.0571 | 0.124 | 2 |
CeSe2 (mp-1080327) | 0.1016 | 0.124 | 2 |
Explore more synthesis descriptions for materials of composition ZrO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv O |
Final Energy/Atom-9.4530 eV |
Corrected Energy-59.5274 eV
-59.5274 eV = -56.7183 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)