material

ZrO2

ID:

mp-2574

DOI:

10.17188/1200956

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Zirconium oxide Zircon dioxide Zirconia (nanocrystalline) Zirconium dioxide - hT Zirconium dioxide - tetragonal, nanopowder Zirconium oxide (1/2) Zirconium dioxide High pressure experimental phase Zirconia

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
-3.798 eV

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

Energy Above Hull / Atom
0.040 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
5.84 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.874 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/nmc [137]
Hall
P 4n 2n 1n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 9993 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 66.4
Si (mp-149) <1 0 0> <0 0 1> 0.000 119.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.004 70.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.005 106.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.015 66.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.021 66.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.024 66.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.028 164.3
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.040 136.8
C (mp-48) <1 0 0> <0 0 1> 0.048 172.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.053 66.4
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.064 212.6
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.069 225.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.075 212.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.081 193.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.086 82.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.093 82.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.094 164.3
C (mp-48) <1 1 1> <0 0 1> 0.102 305.6
PbS (mp-21276) <1 1 1> <1 0 1> 0.103 187.8
Mg (mp-153) <0 0 1> <1 0 1> 0.103 70.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.110 164.2
CdS (mp-672) <1 0 0> <0 0 1> 0.110 318.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.112 332.2
Au (mp-81) <1 1 1> <0 0 1> 0.115 212.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.124 70.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.124 70.4
BN (mp-984) <1 1 1> <0 0 1> 0.137 305.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.143 117.4
Mg (mp-153) <1 1 1> <0 0 1> 0.146 119.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.146 199.3
Ge (mp-32) <1 1 0> <0 0 1> 0.147 332.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.156 53.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.162 132.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.163 243.4
Mg (mp-153) <1 1 0> <1 0 0> 0.168 58.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.188 154.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.199 119.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.203 174.2
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.203 96.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.206 225.9
Ag (mp-124) <1 1 1> <0 0 1> 0.218 212.6
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.219 211.3
AlN (mp-661) <1 0 1> <1 0 0> 0.220 193.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.226 164.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.231 132.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.231 187.8
InP (mp-20351) <1 1 1> <1 0 1> 0.234 187.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.244 135.5
Cu (mp-30) <1 0 0> <0 0 1> 0.246 13.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 206 59 0 0 0
206 336 59 0 0 0
59 59 259 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.9 -0.4 0.0 -0.0 0
-2.9 4.8 -0.4 -0.0 0.0 0
-0.4 -0.4 4.1 -0.0 0.0 0
0.0 -0.0 -0.0 98.2 -0.0 0
-0.0 0.0 0.0 -0.0 98.2 0
0 0 0 0 0 6.8
Shear Modulus GV
74 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
11.85
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr9ScO20 (mp-674976) 0.4655 0.101 3
CeZr7O16 (mp-752983) 0.4667 0.049 3
CeZr9O20 (mp-766370) 0.3766 0.047 3
HfZrO4 (mp-754964) 0.3508 0.049 3
CeZr6O14 (mp-757324) 0.4585 0.052 3
HfTaNO3 (mp-1018719) 0.4955 0.166 4
HfO2 (mp-1018721) 0.0357 0.055 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
-9.4650 eV
Corrected Energy
-59.5993 eV
-59.5993 eV = -56.7902 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291452
  • 66789
  • 93031
  • 92093
  • 92091
  • 157621
  • 68589
  • 248447
  • 66783
  • 93029
  • 93124
  • 68781
  • 93125
  • 164736
  • 93123
  • 93126
  • 66784
  • 23928
  • 66781
  • 92090
  • 180936
  • 157618
  • 93028
  • 655671
  • 164862
  • 647692
  • 186673
  • 185124
  • 66782
  • 93033
  • 66788
  • 237007
  • 9993
  • 157620
  • 157619
  • 94931
  • 66785
  • 51051
  • 66786
  • 93032
  • 66787
  • 88022
  • 248448
  • 97004
  • 93030
  • 85322
  • 173961
  • 92092
Submitted by
User remarks:
  • Zirconium oxide
  • High pressure experimental phase

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)