material

ZrO2

ID:

mp-755089

DOI:

10.17188/1289762


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
-3.809 eV

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

Energy Above Hull / Atom
0.023 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
5.50 g/cm3

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

Decomposes To
ZrO2
Band Gap
3.960 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

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]
Mg (mp-153) <0 0 1> <1 0 1> 0.004 140.5
SiC (mp-11714) <1 0 1> <0 1 0> 0.011 162.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.012 42.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 249.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.015 76.7
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.017 140.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.017 140.5
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.019 249.1
GaN (mp-804) <1 1 1> <0 0 1> 0.020 153.3
Te2W (mp-22693) <0 0 1> <0 1 1> 0.023 66.2
Te2W (mp-22693) <0 1 0> <0 1 0> 0.030 54.0
BN (mp-984) <1 1 0> <1 1 0> 0.034 101.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.036 172.5
Mg (mp-153) <1 1 0> <0 0 1> 0.038 57.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.039 42.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.040 42.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.046 210.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.046 256.3
CdS (mp-672) <1 0 1> <0 1 0> 0.047 162.1
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.049 216.1
C (mp-48) <1 0 0> <0 1 0> 0.051 135.0
BN (mp-984) <1 1 1> <1 1 0> 0.053 101.1
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.063 234.1
Ni (mp-23) <1 1 1> <0 0 1> 0.063 191.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.067 189.1
AlN (mp-661) <1 0 0> <0 0 1> 0.076 172.5
Al (mp-134) <1 1 0> <1 0 0> 0.077 256.3
Si (mp-149) <1 1 0> <1 0 0> 0.077 42.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.084 42.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.086 95.8
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.089 270.1
BN (mp-984) <1 0 0> <0 1 0> 0.095 135.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.096 341.8
Cu (mp-30) <1 1 1> <1 0 0> 0.097 341.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.102 256.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.112 249.1
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.119 216.1
C (mp-48) <0 0 1> <0 0 1> 0.119 95.8
Mg (mp-153) <1 1 1> <0 0 1> 0.131 153.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.132 134.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.140 153.3
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.142 140.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.145 256.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.149 93.6
Cu (mp-30) <1 0 0> <0 0 1> 0.154 172.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.162 57.5
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.167 216.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.169 287.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.169 172.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.169 170.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 111 68 0 0 0
111 238 112 0 0 0
68 112 266 0 0 0
0 0 0 114 0 0
0 0 0 0 77 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.9 -0.3 0 0 0
-1.9 6.1 -2.1 0 0 0
-0.3 -2.1 4.7 0 0 0
0 0 0 8.8 0 0
0 0 0 0 12.9 0
0 0 0 0 0 20.7
Shear Modulus GV
81 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Zr_sv O
Final Energy/Atom
-9.4811 eV
Corrected Energy
-119.3911 eV
-119.3911 eV = -113.7728 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)