material

ZrO2

ID:

mp-1565

DOI:

10.17188/1191294


Tags: Zirconium dioxide - HT Zirconium oxide - HT Zirconium oxide Baddeleyite Zirconia (nanocrystalline) Zirconium dioxide Arkelite Zirconia (Y-doped) Zirconium oxide (1/2.12) - HT

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
Unknown
Formation Energy / Atom
-3.763 eV

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

Energy Above Hull / Atom
0.070 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
5.99 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.124 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 106.1
CdS (mp-672) <0 0 1> <1 1 1> 0.001 45.9
Ge (mp-32) <1 0 0> <1 0 0> 0.003 132.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 337.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 238.7
Si (mp-149) <1 1 0> <1 1 0> 0.005 337.6
Si (mp-149) <1 0 0> <1 0 0> 0.006 238.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.008 132.6
Mg (mp-153) <0 0 1> <1 1 1> 0.010 183.8
InP (mp-20351) <1 1 1> <1 1 1> 0.010 183.8
InP (mp-20351) <1 1 0> <1 1 0> 0.011 150.0
CdS (mp-672) <1 1 0> <1 1 0> 0.021 150.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.023 321.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.027 321.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.031 132.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.033 321.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.038 132.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.038 45.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.051 132.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.052 183.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.053 183.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.054 112.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.056 225.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.056 112.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.070 183.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.071 183.8
Te2W (mp-22693) <1 1 1> <1 1 1> 0.089 229.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.091 45.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.101 212.2
BN (mp-984) <1 1 1> <1 1 0> 0.126 337.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.140 337.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.143 150.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.165 321.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.175 291.7
Cu (mp-30) <1 1 0> <1 1 0> 0.180 37.5
Ni (mp-23) <1 1 0> <1 1 0> 0.186 300.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.189 238.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.193 53.0
CdS (mp-672) <1 0 0> <1 1 0> 0.201 262.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.203 132.6
Cu (mp-30) <1 0 0> <1 0 0> 0.204 26.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.204 112.5
Ni (mp-23) <1 0 0> <1 0 0> 0.210 212.2
Mg (mp-153) <1 1 1> <1 0 0> 0.212 238.7
AlN (mp-661) <1 0 1> <1 1 1> 0.217 229.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.221 137.8
AlN (mp-661) <0 0 1> <1 1 1> 0.228 137.8
Au (mp-81) <1 1 0> <1 1 0> 0.241 75.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
506 99 99 0 0 0
99 506 99 0 0 0
99 99 506 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.3 -0.3 0 0 0
-0.3 2.1 -0.3 0 0 0
-0.3 -0.3 2.1 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Shear Modulus GV
119 GPa
Bulk Modulus KV
235 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
235 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
235 GPa
Elastic Anisotropy
1.87
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Zr_sv
Final Energy/Atom
-9.4345 eV
Corrected Energy
-29.7081 eV
-29.7081 eV = -28.3036 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92096
  • 647689
  • 173962
  • 53998
  • 105553
  • 647698
  • 89429
  • 72955
  • 164861
  • 92095

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)