material

ZrO2
ID:

mp-2858
DOI:

10.17188/1202679

Tags: Baddeleyite Zirconium oxide (1/2) High pressure experimental phase Zircon dioxide Zirconium oxide Zirconium dioxide

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
-3.824 eV

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

Energy Above Hull / Atom
0.000 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
5.56 g/cm3

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

Decomposes To
Stable
Band Gap
3.540 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 15983 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.001 165.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.015 248.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.016 248.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.017 110.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.021 220.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.029 220.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.032 248.2
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.033 220.6
Ni (mp-23) <1 0 0> <0 0 1> 0.035 110.3
Ag (mp-124) <1 0 0> <0 0 1> 0.037 137.9
AlN (mp-661) <1 1 1> <1 0 1> 0.041 86.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.044 228.4
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.048 196.2
GaN (mp-804) <1 1 1> <0 1 0> 0.051 307.2
ZnO (mp-2133) <0 0 1> <0 1 1> 0.052 196.2
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.054 117.7
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.055 117.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.057 239.6
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.060 180.3
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.063 43.0
GaN (mp-804) <1 0 1> <1 0 1> 0.066 172.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.071 27.6
Ni (mp-23) <1 1 0> <0 1 1> 0.087 157.0
WSe2 (mp-1821) <0 0 1> <1 1 -1> 0.095 182.4
MoSe2 (mp-1634) <0 0 1> <1 1 -1> 0.096 182.4
Mg (mp-153) <1 0 0> <0 0 1> 0.102 82.7
Au (mp-81) <1 0 0> <0 0 1> 0.108 137.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.122 199.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.124 193.0
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.148 274.7
BN (mp-984) <0 0 1> <0 1 0> 0.155 167.5
GaSe (mp-1943) <1 0 1> <1 1 -1> 0.161 136.8
InAs (mp-20305) <1 1 1> <0 1 1> 0.164 196.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.165 195.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.181 220.6
CdS (mp-672) <1 1 0> <1 0 -1> 0.185 252.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.185 248.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.185 251.3
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.187 196.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.191 279.5
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.192 274.7
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.196 274.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.196 279.5
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.203 252.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.209 85.6
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.211 274.7
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.211 196.2
AlN (mp-661) <1 0 1> <1 0 0> 0.228 228.4
Ge (mp-32) <1 1 0> <1 1 0> 0.230 279.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.238 85.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
256 140 99 0 -1 0
140 357 152 0 3 0
99 152 301 0 -40 0
0 0 0 114 0 8
-1 3 -40 0 80 0
0 0 0 8 0 70
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.6 -0.9 0 -0.3 0
-1.6 4.2 -1.7 0 -1.0 0
-0.9 -1.7 4.8 0 2.4 0
0 0 0 8.8 0 -1.0
-0.3 -1.0 2.4 0 13.7 0
0 0 0 -1.0 0 14.3
Shear Modulus GV
88 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.13 0.00 -0.15
0.00 5.45 0.00
-0.15 0.00 5.45
Dielectric Tensor εij (total)
18.15 0.00 -1.41
0.00 21.88 0.00
-1.41 0.00 23.81
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.35
Polycrystalline dielectric constant εpoly
(total)
21.28
Refractive Index n
2.31
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeZr7O16 (mp-752503) 0.2483 0.024 3
TaNO (mp-4165) 0.2258 0.000 3
CeZr11O24 (mp-752706) 0.2353 0.017 3
Zr15VO32 (mp-765884) 0.2833 0.015 3
NbNO (mp-7596) 0.2409 0.000 3
HfO2 (mp-775757) 0.1907 0.010 2
HfO2 (mp-352) 0.1309 0.000 2
NbO2 (mp-776975) 0.3442 0.072 2
ZrO2 (mp-776404) 0.1913 0.009 2
TiO2 (mp-430) 0.3393 0.065 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
-9.5035 eV
Corrected Energy
-119.5379 eV
Uncorrected energy = -114.0419 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -119.5379 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291451
  • 291120
  • 80042
  • 80047
  • 80043
  • 62993
  • 80048
  • 187209
  • 185125
  • 82545
  • 68782
  • 26488
  • 187208
  • 659226
  • 60901
  • 57158
  • 80050
  • 248446
  • 173959
  • 57451
  • 187207
  • 80045
  • 80049
  • 157403
  • 15983
  • 94886
  • 18190
  • 94887
  • 82544
  • 96537
  • 89426
  • 186674
  • 248445
  • 86692
  • 80044
  • 41010
  • 417639
  • 237008
  • 57157
  • 658755
  • 41572
  • 82543
  • 172161
  • 80046
  • 60900
  • 647691
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User remarks:
  • Ordering of Disordered Crystal

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)