material

ZrO2
ID:

mp-775935
DOI:

10.17188/1303792

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
-3.727 eV

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

Energy Above Hull / Atom
0.087 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
4.41 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.858 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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.

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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]
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
56 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.47
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co5SnO12 (mp-853132) 0.3242 0.092 3
Co2SbO6 (mp-859782) 0.3328 0.092 3
LiVF4 (mp-766952) 0.2714 0.070 3
CrSbO4 (mp-771809) 0.3081 0.120 3
NiTeO4 (mp-774160) 0.2805 0.099 3
LiFe5(OF2)4 (mp-782691) 0.3823 0.083 4
V3Cr3(WO8)2 (mp-775969) 0.4146 0.098 4
Mn3Cr3(WO8)2 (mp-778921) 0.3896 0.086 4
Mn3V2Cr3O16 (mp-773144) 0.4145 0.084 4
Mn3Cr3(TeO8)2 (mp-772458) 0.4140 0.082 4
MoO2 (mp-635966) 0.3426 0.229 2
VO2 (mp-777858) 0.2771 0.062 2
MoO2 (mp-715482) 0.3392 0.256 2
Rb2O (mp-776922) 0.3235 0.003 2
CrO2 (mvc-9788) 0.3325 0.176 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

10.1016/j.apcata.2006.09.007
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% [...]
10.1016/j.cattod.2011.08.040
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
-9.4167 eV
Corrected Energy
-88.8722 eV
Uncorrected energy = -84.7502 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -88.8722 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)