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
Non-magnetic
Formation Energy / Atom
-3.780 eV

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

Energy Above Hull / Atom
0.053 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
4.42 g/cm3

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

Decomposes To
ZrO2
Band Gap
4.223 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
  • 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:
Stiffness Tensor Cij (GPa)
240 112 126 0 -20 0
112 257 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 4.5 0
-1.6 5.1 -1.1 0 1.9 0
-3 -1.1 5.8 0 -5.6 0
0 0 0 28.7 0 3.9
4.5 1.9 -5.6 0 29 0
0 0 0 3.9 0 36.9
Shear Modulus GV
51 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4518 eV
Corrected Energy
-119.0395 eV
-119.0395 eV = -113.4212 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)