material

ZrO2

ID:

mp-556605

DOI:

10.17188/1269446


Tags: Zirconium oxide 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
Non-magnetic
Formation Energy / Atom
-3.810 eV

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

Energy Above Hull / Atom
0.023 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
5.78 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.691 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

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]
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.004 137.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 132.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.014 105.9
Ge (mp-32) <1 0 0> <0 0 1> 0.023 132.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.023 132.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.043 82.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.049 82.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.050 247.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.050 247.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.050 211.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.063 155.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.064 132.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.065 132.4
SiC (mp-8062) <1 1 1> <0 1 0> 0.066 164.7
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.068 228.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.072 329.5
Mg (mp-153) <0 0 1> <0 1 0> 0.073 247.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.078 132.4
Cu (mp-30) <1 1 1> <0 1 0> 0.084 137.3
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.104 247.1
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.121 190.7
Au (mp-81) <1 1 1> <0 1 1> 0.122 152.6
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.126 152.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.128 238.3
Cu (mp-30) <1 0 0> <0 0 1> 0.139 26.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.144 247.1
InSb (mp-20012) <1 1 0> <0 1 0> 0.158 247.1
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.159 302.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.166 53.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.169 219.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.172 114.7
BN (mp-984) <1 1 1> <0 1 1> 0.172 305.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.178 211.8
Al (mp-134) <1 0 0> <0 0 1> 0.187 132.4
C (mp-48) <1 1 0> <0 1 0> 0.190 164.7
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.201 188.3
SiC (mp-11714) <1 1 0> <0 1 0> 0.210 54.9
PbS (mp-21276) <1 1 0> <0 1 1> 0.218 152.6
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.223 343.3
SiC (mp-7631) <1 1 0> <0 1 0> 0.224 82.4
Mg (mp-153) <1 1 1> <0 0 1> 0.234 238.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.235 158.9
CdS (mp-672) <1 0 0> <0 0 1> 0.239 291.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.241 53.0
GaN (mp-804) <0 0 1> <0 1 0> 0.242 247.1
Ag (mp-124) <1 1 1> <0 1 1> 0.243 152.6
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.258 302.0
C (mp-66) <1 1 0> <0 1 0> 0.264 54.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.279 264.8
MgO (mp-1265) <1 1 0> <0 1 1> 0.285 76.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 98 122 0 0 0
98 317 126 0 0 0
122 126 358 0 0 0
0 0 0 103 0 0
0 0 0 0 75 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.7 -0.9 0 0 0
-0.7 3.8 -1.1 0 0 0
-0.9 -1.1 3.5 0 0 0
0 0 0 9.7 0 0
0 0 0 0 13.4 0
0 0 0 0 0 14.6
Shear Modulus GV
94 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.87597 0.00000
0.00000 0.00000 0.00000 0.24550 0.00000 0.00000
1.58881 1.84802 1.20274 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.23511 C/m2
Crystallographic Direction vmax
0.00000
0.50000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4819 eV
Corrected Energy
-119.4014 eV
-119.4014 eV = -113.7831 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67004

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)