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-3.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrO2 |
Band Gap3.757 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.001 | 33.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.002 | 33.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.010 | 181.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.010 | 181.6 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.010 | 187.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.013 | 185.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.016 | 306.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.017 | 175.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.019 | 187.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.029 | 264.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.033 | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.034 | 185.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.034 | 148.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.036 | 327.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.039 | 309.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.040 | 148.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.046 | 185.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.054 | 46.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.058 | 231.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.059 | 234.1 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 0.064 | 320.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.067 | 346.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.067 | 93.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.068 | 140.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.070 | 140.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.073 | 219.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.076 | 82.5 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.078 | 219.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.081 | 219.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.082 | 214.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.089 | 185.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.089 | 313.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.089 | 66.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.095 | 185.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.097 | 16.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.098 | 280.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.116 | 66.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.118 | 165.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.120 | 214.6 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.120 | 280.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.127 | 264.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.128 | 214.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.131 | 313.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.131 | 234.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.133 | 16.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.134 | 62.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.135 | 234.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.139 | 306.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.143 | 306.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.147 | 185.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
307 | 104 | 135 | 0 | 0 | 0 |
104 | 307 | 135 | 0 | 0 | 0 |
135 | 135 | 215 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.4 | -2.6 | 0.0 | 0 | 0 |
-0.4 | 4.5 | -2.6 | -0.0 | 0 | 0 |
-2.6 | -2.6 | 7.9 | 0.0 | 0 | 0 |
0.0 | -0.0 | 0.0 | 48.6 | 0 | 0 |
0 | 0 | 0 | 0 | 48.6 | -0.0 |
0 | 0 | 0 | 0 | -0.0 | 29.1 |
Shear Modulus GV45 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy2.12 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-780818) | 0.2372 | 0.043 | 3 |
TiSnO4 (mp-773864) | 0.2088 | 0.066 | 3 |
TiCrO4 (mp-773450) | 0.2324 | 0.071 | 3 |
NbFeO4 (mp-774156) | 0.2468 | 0.023 | 3 |
Ti15NbO32 (mp-1099073) | 0.2604 | 0.004 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4732 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5648 | 0.303 | 4 |
LiV(OF)2 (mp-764229) | 0.5071 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.5598 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.5693 | 0.266 | 4 |
K2O (mp-684904) | 0.1652 | 0.040 | 2 |
FeO2 (mp-25517) | 0.1805 | 0.477 | 2 |
EuN2 (mp-1072167) | 0.1723 | 1.388 | 2 |
SnO2 (mp-755071) | 0.1666 | 0.057 | 2 |
TiO2 (mp-390) | 0.1929 | 0.006 | 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-9.4886 eV |
Corrected Energy-59.7408 eV
-59.7408 eV = -56.9316 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)