material

ZnO

ID:

mp-13161

DOI:

10.17188/1189426


Tags: Zinc oxide - CsCl-type Zinc oxide - B2

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
Unknown
Formation Energy / Atom
-1.082 eV

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

Energy Above Hull / Atom
0.716 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
6.93 g/cm3

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

Decomposes To
ZnO
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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-48) <1 0 0> <1 0 0> -0.499 58.0
MoS2 (mp-1434) <1 0 0> <1 1 0> -0.354 205.0
MoS2 (mp-1434) <1 0 1> <1 1 0> -0.298 205.0
MoSe2 (mp-1634) <1 1 0> <1 1 0> -0.245 266.4
C (mp-48) <1 1 1> <1 1 0> -0.118 102.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.102 130.4
GaN (mp-804) <1 0 1> <1 0 0> -0.087 152.2
CdS (mp-672) <1 1 0> <1 1 0> -0.087 245.9
BN (mp-984) <1 0 0> <1 0 0> -0.087 58.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.037 174.2
SiC (mp-7631) <1 0 1> <1 1 0> -0.005 143.5
BN (mp-984) <1 1 1> <1 1 0> -0.005 102.5
CdS (mp-672) <1 1 1> <1 0 0> -0.002 210.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 36.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 14.5
Al (mp-134) <1 1 0> <1 1 0> 0.000 92.2
Al (mp-134) <1 0 0> <1 0 0> 0.000 65.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 200.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 200.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.005 200.8
Cu (mp-30) <1 0 0> <1 0 0> 0.005 65.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.006 164.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 92.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.006 137.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 123.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 65.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.008 87.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.009 37.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.010 235.7
GaN (mp-804) <1 1 0> <1 1 0> 0.013 174.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.013 12.6
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.014 210.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.016 231.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.016 72.5
Ag (mp-124) <1 1 0> <1 1 0> 0.016 194.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.017 87.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.017 202.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.018 87.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.019 36.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.020 210.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.020 92.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.024 82.0
C (mp-66) <1 1 1> <1 1 1> 0.024 87.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.026 163.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 82.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.027 224.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.028 65.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.029 82.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.033 61.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.036 92.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
408 31 31 0 0 0
31 408 31 0 0 0
31 31 408 0 0 0
0 0 0 -60 0 0
0 0 0 0 -60 0
0 0 0 0 0 -60
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.2 -0.2 0 0 0
-0.2 2.5 -0.2 0 0 0
-0.2 -0.2 2.5 0 0 0
0 0 0 -16.8 0 0
0 0 0 0 -16.8 0
0 0 0 0 0 -16.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
-126 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
-43 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
-6.58
Poisson's Ratio
0.65

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: O Zn
Final Energy/Atom
-3.8346 eV
Corrected Energy
-8.3715 eV
-8.3715 eV = -7.6692 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182360
  • 163382

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)