material

ZrO2

ID:

mp-775909

DOI:

10.17188/1303780


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.773 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.050 eV

The 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.

Density
5.12 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZrO2
Band Gap
3.436 eV

In 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.

Space Group

Hermann Mauguin
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
104 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Catalysts were prepared by using three supports -Al2O3 (A), -Al2O3 modified by ZrO2 (AZ) and ZrO2 (Z). The -Al2O3 support was obtained by Rhone Poulenc. The support -Al2O3-ZrO2 (ZrO2 content 1wt% [...]
A MgOZrO2 support material (5:2 mole ratio) was prepared by a co-precipitation method. Stoichiometric quantities of Mg(NO3)26H2O and ZrO(NO3)2xH2O were dissolved in distilled water and an aqueous s [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZrO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4530 eV
Corrected Energy
-59.4663 eV
Uncorrected energy = -56.7183 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -59.4663 eV

Detailed input parameters and outputs for all calculations


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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)