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-3.737 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrO2 |
Band Gap3.858 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BN (mp-984) | <1 0 0> | <1 0 -1> | 0.006 | 212.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.018 | 168.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.024 | 243.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.024 | 243.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.025 | 94.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.045 | 281.1 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 0.052 | 192.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.056 | 261.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.062 | 94.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.065 | 224.9 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.065 | 199.3 |
GaTe (mp-542812) | <1 1 0> | <0 1 1> | 0.078 | 192.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.087 | 224.9 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.095 | 277.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.101 | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.106 | 182.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.118 | 157.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.118 | 277.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.120 | 224.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.122 | 277.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.123 | 277.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.128 | 299.0 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.139 | 123.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 -1> | 0.141 | 184.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.142 | 157.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.144 | 157.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.155 | 224.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 0.158 | 212.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.161 | 243.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.162 | 277.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.163 | 182.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 0.170 | 320.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.171 | 284.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.178 | 154.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.179 | 256.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.189 | 92.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.196 | 56.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.197 | 246.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.204 | 209.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.207 | 277.7 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.210 | 277.7 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.210 | 199.3 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 0.217 | 106.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.219 | 243.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.234 | 261.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.255 | 216.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.255 | 216.0 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.259 | 216.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 0.262 | 159.5 |
GaTe (mp-542812) | <0 1 0> | <0 1 1> | 0.274 | 192.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
144 | 126 | 68 | 0 | -6 | 0 |
126 | 253 | 93 | 0 | 15 | 0 |
68 | 93 | 233 | 0 | 19 | 0 |
0 | 0 | 0 | 77 | 0 | 21 |
-6 | 15 | 19 | 0 | 45 | 0 |
0 | 0 | 0 | 21 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.5 | -6.3 | -1.8 | 0 | 4.7 | 0 |
-6.3 | 7.7 | -1.0 | 0 | -3.0 | 0 |
-1.8 | -1.0 | 5.4 | 0 | -2.1 | 0 |
0 | 0 | 0 | 14.9 | 0 | -7.2 |
4.7 | -3.0 | -2.1 | 0 | 24.9 | 0 |
0 | 0 | 0 | -7.2 | 0 | 25.9 |
Shear Modulus GV56 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy1.47 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co5SnO12 (mp-853132) | 0.3242 | 0.092 | 3 |
Co2SbO6 (mp-859782) | 0.3328 | 0.093 | 3 |
LiVF4 (mp-766952) | 0.2714 | 0.157 | 3 |
CrSbO4 (mp-771809) | 0.3081 | 0.120 | 3 |
NiTeO4 (mp-774160) | 0.2805 | 0.099 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.3823 | 0.081 | 4 |
V3Cr3(WO8)2 (mp-775969) | 0.4146 | 0.098 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.3896 | 0.103 | 4 |
Mn3V2Cr3O16 (mp-773144) | 0.4145 | 0.084 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.4140 | 0.082 | 4 |
MoO2 (mp-635966) | 0.3426 | 0.227 | 2 |
VO2 (mp-777858) | 0.2771 | 0.063 | 2 |
MoO2 (mp-715482) | 0.3392 | 0.336 | 2 |
Rb2O (mp-776922) | 0.3235 | 0.003 | 2 |
CrO2 (mvc-9788) | 0.3325 | 0.176 | 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-9.4167 eV |
Corrected Energy-88.9636 eV
-88.9636 eV = -84.7499 eV (uncorrected energy) - 4.2137 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)