material

ZrO2

ID:

mp-775935

DOI:

10.17188/1303792


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
-3.746 eV

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

Energy Above Hull / Atom
0.087 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
4.41 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.853 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <1 0 0> <1 0 -1> 0.006 212.6
AlN (mp-661) <0 0 1> <0 0 1> 0.018 168.7
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.024 243.2
C (mp-66) <1 1 1> <1 1 0> 0.024 243.2
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.025 94.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.045 281.1
SiC (mp-7631) <1 0 1> <0 1 1> 0.052 192.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.056 261.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.062 94.8
BN (mp-984) <0 0 1> <0 0 1> 0.065 224.9
C (mp-66) <1 1 0> <1 1 1> 0.065 199.3
GaTe (mp-542812) <1 1 0> <0 1 1> 0.078 192.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.087 224.9
SiC (mp-11714) <1 1 1> <0 1 0> 0.095 277.7
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.101 261.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.106 182.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.118 157.1
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.118 277.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.120 224.9
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.122 277.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.123 277.7
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.128 299.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.139 123.4
BaTiO3 (mp-5986) <1 0 1> <1 1 -1> 0.141 184.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.142 157.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.144 157.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.155 224.9
CdWO4 (mp-19387) <0 0 1> <1 0 -1> 0.158 212.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.161 243.2
BN (mp-984) <1 0 1> <0 1 0> 0.162 277.7
Al (mp-134) <1 1 0> <1 1 0> 0.163 182.4
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.170 320.7
LaF3 (mp-905) <1 0 1> <1 0 1> 0.171 284.3
GaN (mp-804) <1 0 0> <0 1 0> 0.178 154.3
Ag (mp-124) <1 0 0> <0 1 1> 0.179 256.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.189 92.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.196 56.2
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.197 246.9
GaSe (mp-1943) <1 0 1> <1 0 0> 0.204 209.5
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.207 277.7
TiO2 (mp-390) <1 0 1> <0 1 0> 0.210 277.7
CdS (mp-672) <1 0 0> <1 1 1> 0.210 199.3
PbS (mp-21276) <1 0 0> <1 0 -1> 0.217 106.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.219 243.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.234 261.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.255 216.0
InAs (mp-20305) <1 1 0> <0 1 0> 0.255 216.0
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.259 216.0
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.262 159.5
GaTe (mp-542812) <0 1 0> <0 1 1> 0.274 192.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 126 68 0 -6 0
126 253 93 0 15 0
68 93 233 0 19 0
0 0 0 77 0 21
-6 15 19 0 45 0
0 0 0 21 0 44
Compliance Tensor Sij (10-12Pa-1)
13.5 -6.3 -1.8 0 4.7 0
-6.3 7.7 -1 0 -3 0
-1.8 -1 5.4 0 -2.1 0
0 0 0 14.9 0 -7.2
4.7 -3 -2.1 0 24.9 0
0 0 0 -7.2 0 25.9
Shear Modulus GV
56 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.47
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4174 eV
Corrected Energy
-88.9704 eV
-88.9704 eV = -84.7567 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)