material

ZrO2

ID:

mp-754741

DOI:

10.17188/1289538


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
-3.747 eV

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

Energy Above Hull / Atom
0.085 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
5.02 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.402 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
  • 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]
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.007 119.8
GaP (mp-2490) <1 1 1> <0 1 0> 0.008 209.7
BN (mp-984) <1 1 1> <1 0 1> 0.008 169.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.009 160.5
Au (mp-81) <1 0 0> <0 1 0> 0.009 209.7
GaN (mp-804) <1 0 0> <1 1 0> 0.012 219.6
PbSe (mp-2201) <1 1 1> <0 1 0> 0.014 269.6
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.019 209.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.023 219.6
TiO2 (mp-390) <1 1 1> <0 1 1> 0.024 162.9
GaSb (mp-1156) <1 1 1> <0 1 0> 0.027 269.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.034 219.6
Cu (mp-30) <1 1 0> <0 0 1> 0.035 55.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.037 220.9
Cu (mp-30) <1 1 1> <0 1 0> 0.038 89.9
InP (mp-20351) <1 1 0> <0 1 0> 0.041 149.8
CdSe (mp-2691) <1 1 1> <0 1 0> 0.042 269.6
Ag (mp-124) <1 0 0> <0 1 0> 0.042 209.7
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.043 162.9
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.044 325.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.048 27.6
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.053 42.3
Si (mp-149) <1 1 0> <1 0 1> 0.054 42.3
Al (mp-134) <1 1 0> <1 0 1> 0.054 254.1
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.055 42.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.058 254.1
SiC (mp-11714) <1 1 1> <0 1 1> 0.060 162.9
InSb (mp-20012) <1 0 0> <1 1 1> 0.061 311.2
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.062 89.9
InP (mp-20351) <1 0 0> <1 1 0> 0.064 175.6
CdTe (mp-406) <1 0 0> <1 1 1> 0.076 311.2
BN (mp-984) <1 1 0> <1 0 1> 0.080 169.4
Si (mp-149) <1 1 1> <0 1 0> 0.080 209.7
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.083 219.6
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.086 209.7
Te2W (mp-22693) <0 1 0> <0 1 0> 0.087 269.6
AlN (mp-661) <1 0 0> <0 0 1> 0.094 110.4
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.104 269.6
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.105 149.8
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.105 169.4
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.105 269.6
AlN (mp-661) <1 1 0> <0 0 1> 0.114 27.6
C (mp-48) <0 0 1> <0 0 1> 0.115 110.4
GaN (mp-804) <1 1 1> <0 0 1> 0.116 276.1
Mg (mp-153) <1 0 0> <1 1 0> 0.116 219.6
C (mp-66) <1 1 1> <0 1 0> 0.121 89.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.134 119.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.135 321.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.136 331.3
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.138 89.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 65 55 0 0 0
65 161 85 0 0 0
55 85 133 0 0 0
0 0 0 77 0 0
0 0 0 0 46 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
3.5 -1 -0.8 0 0 0
-1 9.6 -5.8 0 0 0
-0.8 -5.8 11.6 0 0 0
0 0 0 13 0 0
0 0 0 0 21.7 0
0 0 0 0 0 39.9
Shear Modulus GV
57 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
1.75
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4192 eV
Corrected Energy
-118.6484 eV
-118.6484 eV = -113.0300 eV (uncorrected energy) - 5.6183 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)