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Li2O2

Alexandria ALEX

Alex-ID: agm004464892 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li2O2
Alex-ID
agm004464892
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
81.54
ų
Cell a
4.8387
Å
Cell b
4.8387
Å
Cell c
3.4825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2O2
Li
4.00 · 50.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-1.6084
eV/atom
Corrected total energy
-40.3550
eV
Raw total energy
-38.4901
eV

Electronic Structure

Indirect band gap
3.0216
eV
Direct band gap
3.3847
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2133_spg14

Decomposition

LiO8 Li2O

Computed at

2022-05-30 08:08:58.779005

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004464892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004464892
data_agm004464892
_cell_length_a     4.83871
_cell_length_b     4.83871
_cell_length_c     3.48250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.53617
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.23585 0.76415 0.00000 1.00000
  Li2 Li 0.73585 0.73585 0.50000 1.00000
  Li3 Li 0.26415 0.26415 0.50000 1.00000
  Li4 Li 0.76415 0.23585 0.00000 1.00000
  O1 O 0.38832 0.38832 0.00000 1.00000
  O2 O 0.88832 0.11168 0.50000 1.00000
  O3 O 0.11168 0.88832 0.50000 1.00000
  O4 O 0.61168 0.61168 0.00000 1.00000
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