material

ZnO

ID:

mp-2133

DOI:

10.17188/1196748


Tags: High pressure experimental phase Zinc oxide (1/1) Zincite Zinc oxide - wurtzite-type Wurtzite 2H Zinc oxide zinc oxide - epitaxial layer Zinc sulfide

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
FM
Formation Energy / Atom
-1.797 eV

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

Energy Above Hull / Atom
0.000 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
5.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.730 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 28.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.002 65.6
MgO (mp-1265) <1 0 0> <1 0 1> 0.003 217.9
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.004 217.9
AlN (mp-661) <1 0 0> <1 0 0> 0.005 157.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.005 178.3
Al (mp-134) <1 1 1> <0 0 1> 0.016 28.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.022 279.3
LaF3 (mp-905) <1 1 0> <1 0 1> 0.023 277.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.026 196.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.029 234.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.033 217.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.034 262.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.036 181.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.038 158.3
C (mp-48) <1 1 1> <1 0 1> 0.038 237.7
C (mp-66) <1 1 0> <1 1 1> 0.041 126.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.047 221.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.048 65.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.049 192.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.050 327.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.056 192.0
Au (mp-81) <1 1 1> <0 0 1> 0.060 121.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.061 65.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.061 192.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.062 37.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.066 192.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.067 149.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.071 187.4
Mg (mp-153) <1 1 0> <1 0 0> 0.072 87.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.073 65.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.074 192.0
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.076 221.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.077 187.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.078 253.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.080 149.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.081 192.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.085 93.7
C (mp-66) <1 1 1> <0 0 1> 0.089 65.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.091 90.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.094 90.7
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.094 192.0
SiC (mp-7631) <1 0 1> <1 1 1> 0.096 95.0
PbSe (mp-2201) <1 1 0> <1 1 1> 0.097 221.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.103 120.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.106 192.0
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.111 221.6
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.115 243.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.115 87.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 109 92 0 0 0
109 188 92 0 0 0
92 92 205 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
8.7 -4.1 -2.1 0 0 0
-4.1 8.7 -2.1 0 0 0
-2.1 -2.1 6.8 0 0 0
0 0 0 27.1 0 0
0 0 0 0 27.1 0
0 0 0 0 0 25.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.36

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.551 12.443 7.161 6.272
pack_evans_james -4.551 12.444 0.793 3.427
vinet -4.551 12.436 7.288 5.247
tait -4.551 12.435 0.803 5.570
birch_euler -4.551 12.442 0.897 0.436
pourier_tarantola -4.552 12.433 0.138 2.485
birch_lagrange -4.558 12.438 0.514 6.138
murnaghan -4.550 12.457 0.775 3.289
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0910 0.000 3
LiInSe2 (mp-20310) 0.1256 0.001 3
MgSnN2 (mp-1029791) 0.0732 0.000 3
ZnSnN2 (mp-1029469) 0.0831 0.000 3
Zn2SbN3 (mp-1029334) 0.1368 0.000 3
LiCo7O7F (mp-764039) 0.2473 0.052 4
LiCo5O5F (mp-764225) 0.2802 0.061 4
Li2ZnSnS4 (mp-555186) 0.1999 0.000 4
ZnGaNO (mp-558481) 0.2632 0.059 4
ZnGa3N3O (mp-555777) 0.2905 0.025 4
CuH (mp-24093) 0.0173 0.062 2
MnS (mp-2562) 0.0054 0.018 2
InN (mp-22205) 0.0064 0.000 2
AgI (mp-22894) 0.0046 0.001 2
AgH (mp-1096804) 0.0158 0.133 2
Ge (mp-1007760) 0.1222 0.020 1
Si (mp-165) 0.1295 0.011 1
C (mp-611426) 0.2925 0.144 1
C (mp-47) 0.1362 0.159 1
Ge (mp-1091415) 0.2990 0.022 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Pure and co-doped (Al, Er) ZnO nanoparticles (NPs) were synthesized by hydrothermal method. The starting solution consists of a mixture of 4mol of zinc nitrate Zn(NO3)2 dissolved in 20ml of ethylene [...]
The preparation of hierarchical ZnO nanotetrapod was completed in a conventional two-zone heating tube furnace: the front zone acts as heating region and the back zone is used as depositing region. In [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Zn
Final Energy/Atom
-4.5503 eV
Corrected Energy
-19.6058 eV
-19.6058 eV = -18.2012 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193696
  • 195802
  • 31060
  • 166353
  • 166356
  • 154488
  • 165014
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  • 94002
  • 185828
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  • 65121
  • 169463
  • 165013
  • 165012
  • 67848
  • 67454
  • 67849
  • 647667
  • 236619
  • 165002
  • 166354
  • 166355
  • 26170
  • 184079
  • 154489
  • 157724
  • 166243
  • 154486
  • 82029
  • 181731
  • 163380
  • 191642
  • 82028
  • 154490
  • 57450
  • 76641
  • 157132
  • 29272
  • 236754
  • 185827
  • 41488
  • 52362
  • 167690
  • 31052
  • 65122
  • 180052
  • 157133
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc oxide

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)