material

ZrO2
ID:

mp-755769
DOI:

10.17188/1290182

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
-3.762 eV

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

Energy Above Hull / Atom
0.052 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
4.43 g/cm3

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

Decomposes To
ZrO2
Band Gap
4.205 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-66) <1 1 0> <1 0 0> 0.015 144.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 216.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.024 230.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.036 230.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.039 288.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.050 230.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.079 204.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.081 204.4
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.088 321.7
Al (mp-134) <1 0 0> <1 0 0> 0.101 115.2
Ge (mp-32) <1 0 0> <1 0 0> 0.102 230.4
AlN (mp-661) <0 0 1> <1 1 1> 0.103 228.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.107 68.1
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.111 321.7
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.120 204.4
ZrO2 (mp-2858) <1 0 1> <1 0 -1> 0.127 214.5
NaCl (mp-22862) <1 1 0> <1 0 1> 0.134 136.3
Ge (mp-32) <1 1 1> <1 0 0> 0.159 57.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.170 230.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.176 115.2
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.181 160.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.182 115.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.187 57.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.187 270.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.188 68.1
GaSe (mp-1943) <0 0 1> <0 1 1> 0.199 212.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.204 57.6
CdS (mp-672) <1 0 0> <1 0 -1> 0.209 321.7
InSb (mp-20012) <1 1 1> <1 0 0> 0.210 230.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.211 57.6
C (mp-48) <1 1 0> <1 0 0> 0.213 230.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.221 57.6
CdTe (mp-406) <1 1 1> <1 0 0> 0.229 230.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.230 230.4
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.233 268.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.236 230.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.251 230.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.255 230.4
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.257 214.5
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.265 321.7
InSb (mp-20012) <1 0 0> <1 0 -1> 0.271 268.1
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.280 212.9
C (mp-66) <1 1 1> <1 0 -1> 0.280 268.1
Al (mp-134) <1 1 0> <1 0 1> 0.284 68.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.293 230.4
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.296 268.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.300 272.5
CdTe (mp-406) <1 0 0> <1 0 -1> 0.305 268.1
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.330 214.5
CdS (mp-672) <1 0 1> <1 0 0> 0.334 230.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
240 112 126 0 -20 0
112 258 91 0 -17 0
126 91 282 0 29 0
0 0 0 35 0 -4
-20 -17 29 0 44 0
0 0 0 -4 0 28
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.6 -3.0 0 4.4 0
-1.6 5.1 -1.1 0 1.9 0
-3.0 -1.1 5.8 0 -5.6 0
0 0 0 28.6 0 3.9
4.4 1.9 -5.6 0 29.1 0
0 0 0 3.9 0 36.9
Shear Modulus GV
52 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
1.49
Poisson's Ratio
0.37

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.00000 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.32 -0.02 0.01
-0.02 4.31 -0.11
0.01 -0.11 4.55
Dielectric Tensor εij (total)
15.77 -0.07 0.04
-0.07 14.62 0.04
0.04 0.04 17.76
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.39
Polycrystalline dielectric constant εpoly
(total)
16.05
Refractive Index n
2.10
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbGaO4 (mp-7601) 0.3963 0.000 3
Ti4Bi2O11 (mp-559154) 0.4409 0.005 3
V3CoO8 (mp-776864) 0.4582 0.045 3
V3FeO8 (mp-771199) 0.4344 0.043 3
TiV3O8 (mp-849354) 0.3572 0.029 3
Li2VOF4 (mp-780857) 0.6577 0.000 4
Li2VOF4 (mp-764695) 0.7294 0.009 4
Li2V4O5F8 (mp-764711) 0.4979 0.074 4
AlNi(WO4)2 (mvc-613) 0.6898 0.225 4
V6O13 (mp-714921) 0.5158 0.016 2
NbO2 (mp-754698) 0.2301 0.100 2
TiO2 (mp-554278) 0.1515 0.000 2
VO2 (mp-561637) 0.4714 0.020 2
V6O13 (mp-18896) 0.4901 0.018 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
-9.4518 eV
Corrected Energy
-118.9170 eV
Uncorrected energy = -113.4210 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -118.9170 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)