material

ZrO2
ID:

mp-754403
DOI:

10.17188/1289413

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
-3.809 eV

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

Energy Above Hull / Atom
0.015 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
4.60 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.757 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 33.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 33.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 181.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 181.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.010 187.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 185.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.016 306.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 175.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.019 187.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 264.1
Ge (mp-32) <1 0 0> <0 0 1> 0.033 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.034 185.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.034 148.6
CdS (mp-672) <1 0 1> <1 0 1> 0.036 327.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.039 309.9
Si (mp-149) <1 0 0> <0 0 1> 0.040 148.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.046 185.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.054 46.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.058 231.1
GaN (mp-804) <1 0 0> <1 0 1> 0.059 234.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.064 320.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 346.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.067 93.7
Ni (mp-23) <1 1 0> <1 0 1> 0.068 140.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.070 140.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.073 219.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.076 82.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.078 219.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.081 219.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.082 214.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.089 185.9
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.089 313.6
Cu (mp-30) <1 0 0> <0 0 1> 0.089 66.0
Ge (mp-32) <1 1 0> <1 1 0> 0.095 185.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.097 16.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.098 280.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.116 66.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.118 165.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.120 214.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.120 280.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.127 264.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.128 214.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.131 313.6
GaN (mp-804) <0 0 1> <1 0 1> 0.131 234.1
Al (mp-134) <1 0 0> <0 0 1> 0.133 16.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.134 62.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.135 234.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.139 306.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.143 306.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.147 185.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
307 104 135 0 0 0
104 307 135 0 0 0
135 135 215 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.4 -2.6 0.0 0 0
-0.4 4.5 -2.6 -0.0 0 0
-2.6 -2.6 7.9 0.0 0 0
0.0 -0.0 0.0 48.6 0 0
0 0 0 0 48.6 -0.0
0 0 0 0 -0.0 29.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
2.12
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiVO4 (mp-780818) 0.2372 0.043 3
TiSnO4 (mp-773864) 0.2088 0.066 3
TiCrO4 (mp-773450) 0.2324 0.071 3
NbFeO4 (mp-774156) 0.2468 0.023 3
Ti15NbO32 (mp-1099073) 0.2604 0.004 3
LiFe5(OF2)4 (mp-782691) 0.4732 0.081 4
CaNiWO6 (mvc-14986) 0.5648 0.303 4
LiV(OF)2 (mp-764229) 0.5071 0.026 4
AlV(WO4)2 (mvc-704) 0.5598 0.014 4
AlFe(WO4)2 (mvc-836) 0.5693 0.266 4
K2O (mp-684904) 0.1652 0.040 2
FeO2 (mp-25517) 0.1805 0.477 2
EuN2 (mp-1072167) 0.1723 1.388 2
SnO2 (mp-755071) 0.1666 0.057 2
TiO2 (mp-390) 0.1929 0.006 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
-9.4886 eV
Corrected Energy
-59.6796 eV
Uncorrected energy = -56.9316 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -59.6796 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)