material

ZrO2
ID:

mp-775909
DOI:

10.17188/1303780

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
5.12 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.432 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 121.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.001 162.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 219.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 206.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.004 129.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 64.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 183.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.007 194.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.012 121.7
Ni (mp-23) <1 1 1> <0 0 1> 0.017 170.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.022 97.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.024 259.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 194.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.030 121.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.039 162.0
Mg (mp-153) <1 1 1> <0 0 1> 0.046 121.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.048 194.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.049 252.0
Si (mp-149) <1 1 0> <1 1 0> 0.057 252.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.068 162.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.071 219.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.091 113.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.091 146.2
Ag (mp-124) <1 1 0> <1 0 1> 0.091 146.2
Ni (mp-23) <1 0 0> <0 0 1> 0.099 24.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.100 324.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.100 146.2
InP (mp-20351) <1 0 0> <1 0 1> 0.106 175.5
BN (mp-984) <1 1 0> <1 0 1> 0.128 234.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.129 129.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.135 178.2
C (mp-48) <1 1 1> <1 0 1> 0.140 204.7
AlN (mp-661) <1 0 1> <1 1 0> 0.142 160.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.148 324.0
Au (mp-81) <1 1 0> <1 0 1> 0.148 146.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.151 219.1
GaN (mp-804) <1 1 1> <0 0 1> 0.154 121.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.161 162.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.168 97.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.172 291.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.182 121.7
Ni (mp-23) <1 1 0> <1 1 0> 0.188 68.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.195 274.9
AlN (mp-661) <0 0 1> <1 0 0> 0.197 162.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.198 204.7
Cu (mp-30) <1 1 0> <1 1 0> 0.202 206.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.216 194.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.222 226.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.224 87.7
Ag (mp-124) <1 1 1> <1 1 1> 0.231 267.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
426 137 137 0 0 0
137 239 165 0 0 0
137 165 239 0 0 0
0 0 0 185 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
3 -1 -1 0 0 0
-1 8.3 -5.1 0 0 0
-1 -5.1 8.3 0 0 0
0 0 0 5.4 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.2
Shear Modulus GV
104 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CrNO5 (mp-849504) 0.3162 0.062 4
Ta2CrNO5 (mp-782717) 0.3426 0.065 4
LiCo3(OF3)2 (mp-850982) 0.3185 0.086 4
LiV3(OF3)2 (mp-868491) 0.2929 0.046 4
LiFe3(OF3)2 (mp-779990) 0.3567 0.016 4
MnO2 (mvc-6934) 0.1105 0.039 2
ZnF2 (mp-1873) 0.1229 0.000 2
IrCl2 (mp-862845) 0.1153 0.476 2
MnO2 (mp-510408) 0.1205 0.035 2
HfO2 (mp-776532) 0.1198 0.025 2
TaCrO4 (mp-770596) 0.1055 0.024 3
HfZrO4 (mp-754478) 0.0540 0.040 3
Cr2TeO6 (mp-24917) 0.1083 0.000 3
MnCoO4 (mp-761556) 0.1111 0.066 3
Fe2CoO6 (mp-765888) 0.1087 0.109 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4520 eV
Corrected Energy
-59.5211 eV
-59.5211 eV = -56.7120 eV (uncorrected energy) - 2.8092 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)