material

ZnO2
ID:

mp-8484
DOI:

10.17188/1308129

Tags: Zinc peroxide

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
NM
Formation Energy / Atom
-1.059 eV

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

Energy Above Hull / Atom
0.140 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
5.31 g/cm3

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

Decomposes To
ZnO + O2
Band Gap
2.169 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 60763 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 170.3
Ni (mp-23) <1 0 0> <1 0 0> 0.001 24.6
Ni (mp-23) <1 1 0> <1 1 0> 0.001 34.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.003 298.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.004 298.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.008 196.6
Al (mp-134) <1 1 0> <1 1 0> 0.010 69.5
C (mp-48) <1 0 0> <1 0 0> 0.011 270.3
BN (mp-984) <0 0 1> <1 1 1> 0.012 170.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 221.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 122.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.015 221.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.015 122.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 312.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.021 139.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.021 170.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.022 221.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.024 278.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.036 69.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.039 196.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.043 122.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.043 139.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.043 170.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.046 196.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.047 122.9
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.050 278.0
Ni (mp-23) <1 1 1> <1 0 0> 0.057 172.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.058 221.2
AlN (mp-661) <1 0 1> <1 0 0> 0.059 270.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.067 139.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.068 170.3
GaN (mp-804) <1 1 1> <1 0 0> 0.069 122.9
Cu (mp-30) <1 1 1> <1 1 1> 0.072 298.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.079 104.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.080 127.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.080 221.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.087 122.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.096 122.9
Ge (mp-32) <1 1 0> <1 1 0> 0.096 139.0
Ge (mp-32) <1 1 1> <1 1 1> 0.096 170.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.099 196.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.101 104.3
BN (mp-984) <1 0 0> <1 0 0> 0.110 270.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.121 278.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.122 340.5
Mg (mp-153) <1 1 1> <1 0 0> 0.125 122.9
C (mp-48) <1 0 1> <1 1 0> 0.132 243.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.134 172.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.135 122.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.136 170.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
218 106 106 0 0 0
106 218 106 0 0 0
106 106 218 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.2 -2.2 0 0 0
-2.2 6.7 -2.2 0 0 0
-2.2 -2.2 6.7 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
62 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.18 0.00 -0.00
-0.00 4.18 0.00
0.00 -0.00 4.18
Dielectric Tensor εij (total)
10.80 -0.00 -0.00
-0.00 10.80 -0.00
-0.00 -0.00 10.80
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.18
Polycrystalline dielectric constant εpoly
(total)
10.80
Refractive Index n
2.04
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeCu3S8 (mp-685605) 0.5264 0.019 3
Mg3(HO2)2 (mp-30243) 0.6361 0.017 3
Mg3H4O5 (mp-30245) 0.5768 0.014 3
Mg5H8O9 (mp-697921) 0.5928 0.000 3
Mg2H2O3 (mp-30244) 0.6038 0.020 3
MgO2 (mp-2589) 0.0347 0.019 2
CrN2 (mp-1014993) 0.1124 0.289 2
PtN2 (mp-1095618) 0.0826 0.199 2
CdO2 (mp-2310) 0.1535 0.061 2
CdS2 (mp-1095440) 0.1750 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Zn O
Final Energy/Atom
-4.4670 eV
Corrected Energy
-57.3240 eV
Uncorrected energy = -53.6040 eV Composition-based energy adjustment (-0.465 eV/atom x 8.0 atoms) = -3.7200 eV Corrected energy = -57.3240 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 60763
  • 647668
Submitted by
User remarks:
  • Zinc peroxide

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)