material

ZrO2

ID:

mp-755759

DOI:

10.17188/1290180


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
-3.797 eV

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

Energy Above Hull / Atom
0.036 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
5.82 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.212 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]
LiF (mp-1138) <1 0 0> <1 1 0> 0.005 217.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.008 337.8
GaP (mp-2490) <1 0 0> <0 1 0> 0.012 181.3
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.014 108.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.018 54.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.027 161.7
GaN (mp-804) <1 1 0> <0 1 1> 0.028 116.1
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.029 127.8
Te2W (mp-22693) <0 1 1> <0 1 1> 0.030 116.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.031 229.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.033 213.1
GaN (mp-804) <1 0 0> <1 0 0> 0.034 202.1
C (mp-48) <1 0 0> <0 0 1> 0.037 135.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.040 181.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.047 283.8
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.051 54.3
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.051 181.3
TePb (mp-19717) <1 0 0> <1 1 0> 0.053 217.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.054 282.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.054 216.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.055 175.7
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.060 154.8
BN (mp-984) <1 0 0> <0 0 1> 0.062 135.1
Mg (mp-153) <1 1 0> <0 1 1> 0.064 116.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.064 202.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.068 202.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.068 202.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.070 337.8
Mg (mp-153) <0 0 1> <0 0 1> 0.075 202.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.082 283.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.083 256.7
Si (mp-149) <1 0 0> <0 1 0> 0.087 181.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.087 213.1
CdS (mp-672) <1 0 1> <1 0 0> 0.094 161.7
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.094 181.3
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.095 193.5
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.100 193.5
CsI (mp-614603) <1 1 1> <1 0 1> 0.104 213.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.105 270.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.110 175.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.118 85.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.120 181.3
CdTe (mp-406) <1 0 0> <1 1 0> 0.122 217.2
CdS (mp-672) <0 0 1> <1 0 1> 0.130 213.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.130 175.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.137 229.7
InP (mp-20351) <1 1 0> <0 0 1> 0.138 202.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.139 270.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.147 217.2
InSb (mp-20012) <1 0 0> <1 1 0> 0.150 217.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 171 231 0 0 0
171 301 104 0 0 0
231 104 338 0 0 0
0 0 0 73 0 0
0 0 0 0 142 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
9.7 -3.6 -5.5 0 0 0
-3.6 5.1 0.9 0 0 0
-5.5 0.9 6.4 0 0 0
0 0 0 13.7 0 0
0 0 0 0 7.1 0
0 0 0 0 0 11.4
Shear Modulus GV
89 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.33

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
-9.4687 eV
Corrected Energy
-119.2431 eV
-119.2431 eV = -113.6247 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)