material

Na2O2
ID:

mp-2340
DOI:

10.17188/1182584

Tags: Disodium peroxide

Material Details

Final Magnetic Moment
0.001 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
-1.313 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
2.52 g/cm3

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

Decomposes To
Stable
Band Gap
1.772 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 26575 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.

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 136.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 239.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 239.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 239.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 307.3
AlN (mp-661) <0 0 1> <0 0 1> 0.013 34.1
Ge (mp-32) <1 0 0> <1 1 1> 0.013 298.7
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.013 59.7
Si (mp-149) <1 0 0> <1 1 1> 0.014 59.7
GaAs (mp-2534) <1 0 0> <1 1 1> 0.015 298.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.016 170.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.019 298.7
AlN (mp-661) <1 0 0> <1 0 1> 0.019 221.8
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.021 298.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.022 239.0
CdS (mp-672) <0 0 1> <0 0 1> 0.024 136.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.025 102.4
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.026 179.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.026 198.1
Au (mp-81) <1 0 0> <1 1 0> 0.027 245.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.028 254.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.031 310.5
C (mp-48) <1 1 0> <1 0 1> 0.035 133.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.036 170.7
Al (mp-134) <1 1 0> <1 0 0> 0.037 254.7
Si (mp-149) <1 1 0> <1 0 0> 0.037 84.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.038 84.9
Te2W (mp-22693) <1 0 1> <1 0 0> 0.043 198.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.043 254.7
BN (mp-984) <1 1 0> <1 0 1> 0.045 133.1
C (mp-48) <1 0 0> <1 0 1> 0.046 133.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.048 136.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.048 254.7
Ag (mp-124) <1 0 0> <1 1 0> 0.048 245.1
BN (mp-984) <0 0 1> <0 0 1> 0.049 102.4
AlN (mp-661) <1 0 1> <1 0 0> 0.057 141.5
MgO (mp-1265) <1 0 0> <1 1 1> 0.057 239.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.058 84.9
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.060 226.4
Cu (mp-30) <1 0 0> <1 1 1> 0.060 119.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.060 84.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.061 226.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.068 136.6
GaP (mp-2490) <1 0 0> <1 1 1> 0.068 59.7
Mg (mp-153) <1 1 1> <0 0 1> 0.070 239.0
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.074 226.4
Mg (mp-153) <1 0 0> <1 0 1> 0.074 133.1
Al (mp-134) <1 0 0> <1 1 1> 0.075 298.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.076 298.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.078 84.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
95 33 21 0 0 0
33 95 21 0 0 0
21 21 100 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
12.2 -3.8 -1.8 0 0 0
-3.8 12.2 -1.8 0 0 0
-1.8 -1.8 10.8 0 0 0
0 0 0 42.8 0 0
0 0 0 0 42.8 0
0 0 0 0 0 32
Shear Modulus GV
30 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.19191 -0.19192 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19192
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.27141 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.34 0.00 0.00
0.00 2.34 0.00
0.00 0.00 2.78
Dielectric Tensor εij (total)
5.36 0.00 0.00
0.00 5.36 0.00
0.00 0.00 7.77
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.49
Polycrystalline dielectric constant εpoly
(total)
6.17
Refractive Index n
1.58
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAgO2 (mp-755585) 0.7474 0.283 3
ScCrC2 (mp-4992) 0.7213 0.000 3
Ba2BiSbO6 (mp-643903) 0.7488 1.610 4
RbS (mp-9062) 0.1696 0.000 2
SrP (mp-7931) 0.3067 0.000 2
K2O2 (mp-998917) 0.2251 0.023 2
K2O2 (mp-2672) 0.3975 0.000 2
KS (mp-1287) 0.2269 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: Na_pv O
Final Energy/Atom
-4.2104 eV
Corrected Energy
-53.3149 eV
Uncorrected energy = -50.5249 eV Composition-based energy adjustment (-0.465 eV/atom x 6.0 atoms) = -2.7900 eV Corrected energy = -53.3149 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 180558
  • 26575
Submitted by
User remarks:
  • Disodium 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)