material

BaO2

ID:

mp-1105

DOI:

10.17188/1187544


Tags: Barium peroxide Barium peroxide - NP

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
-2.168 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
5.39 g/cm3

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

Decomposes To
Stable
Band Gap
2.228 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 29.9
Si (mp-149) <1 0 0> <0 0 1> 0.000 29.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.001 313.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.003 194.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.005 239.1
GaN (mp-804) <1 1 1> <1 1 0> 0.006 152.6
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.009 284.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.013 92.5
GaN (mp-804) <1 0 1> <1 1 1> 0.017 286.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.018 92.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.021 224.2
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.023 92.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.024 284.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.027 134.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.028 119.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.029 215.8
AlN (mp-661) <1 0 0> <1 0 0> 0.031 188.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.034 134.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.035 224.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.041 190.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.046 215.9
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.049 92.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.049 224.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.050 308.4
AlN (mp-661) <1 1 0> <1 1 1> 0.054 82.0
AlN (mp-661) <1 1 1> <1 1 0> 0.055 114.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.056 284.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.057 313.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.061 215.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.064 114.5
Mg (mp-153) <1 0 1> <1 1 1> 0.067 286.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.067 76.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.068 164.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.068 313.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.069 313.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.069 82.0
Mg (mp-153) <1 1 0> <1 1 0> 0.071 114.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.072 215.8
Cu (mp-30) <1 1 1> <1 0 1> 0.073 246.7
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.076 254.1
Ge (mp-32) <1 0 0> <0 0 1> 0.076 134.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.080 215.8
Mg (mp-153) <1 1 1> <1 1 0> 0.082 152.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.087 163.9
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.095 277.6
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.095 163.9
GaSe (mp-1943) <1 0 1> <1 0 1> 0.096 277.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.097 269.0
Ni (mp-23) <1 1 1> <1 1 0> 0.102 190.8
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.102 149.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 56 33 0 0 0
56 127 33 0 0 0
33 33 110 -0 0 0
0 0 -0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
10 -3.9 -1.8 0 0 0
-3.9 10 -1.8 0 0 0
-1.8 -1.8 10.1 0 0 0
0 0 0 38.3 0 0
0 0 0 0 38.3 0
0 0 0 0 0 21.8
Shear Modulus GV
36 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.49 0.03 0.05
0.03 3.50 0.06
0.05 0.06 3.57
Dielectric Tensor εij (total)
17.19 -0.07 -0.11
-0.07 17.16 -0.14
-0.11 -0.14 16.97
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.52
Polycrystalline dielectric constant εpoly
(total)
17.11
Refractive Index n
1.88
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
59
U Values
--
Pseudopotentials
VASP PAW: O Ba_sv
Final Energy/Atom
-5.7896 eV
Corrected Energy
-18.3011 eV
-18.3011 eV = -17.3687 eV (uncorrected energy) - 0.9324 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24248
  • 24729
  • 180397
  • 80750

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)