material

ZrO2

ID:

mp-754403

DOI:

10.17188/1289413


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
-3.817 eV

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

Energy Above Hull / Atom
0.016 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
4.60 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.723 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 33.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 33.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 181.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 181.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.010 187.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 185.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.016 306.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 175.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.019 187.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 264.1
Ge (mp-32) <1 0 0> <0 0 1> 0.033 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.034 185.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.034 148.6
CdS (mp-672) <1 0 1> <1 0 1> 0.036 327.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.039 309.9
Si (mp-149) <1 0 0> <0 0 1> 0.040 148.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.046 185.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.054 46.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.058 231.1
GaN (mp-804) <1 0 0> <1 0 1> 0.059 234.1
WS2 (mp-224) <1 0 1> <1 1 1> 0.064 320.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 346.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.067 93.7
Ni (mp-23) <1 1 0> <1 0 1> 0.068 140.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.070 140.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.073 219.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.076 82.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.078 219.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.081 219.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.082 214.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.089 185.9
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.089 313.6
Cu (mp-30) <1 0 0> <0 0 1> 0.089 66.0
Ge (mp-32) <1 1 0> <1 1 0> 0.095 185.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.097 16.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.098 280.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.116 66.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.118 165.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.120 214.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.120 280.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.127 264.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.128 214.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.131 313.6
GaN (mp-804) <0 0 1> <1 0 1> 0.131 234.1
Al (mp-134) <1 0 0> <0 0 1> 0.133 16.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.134 62.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.135 234.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.139 306.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.143 306.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.147 185.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 104 135 -0 0 0
104 307 135 0 0 0
135 135 215 -0 0 0
-0 0 -0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.4 -2.6 0 0 0
-0.4 4.5 -2.6 0 0 0
-2.6 -2.6 7.9 0 0 0
0 0 0 48.6 0 0
0 0 0 0 48.6 0
0 0 0 0 0 29.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
2.12
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4886 eV
Corrected Energy
-59.7407 eV
-59.7407 eV = -56.9315 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)