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CsLiO2

Alexandria ALEX

Alex-ID: agm002219087 · Space group: C2/c (#15)

Basic Information

Formula
CsLiO2
Alex-ID
agm002219087
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
170.23
ų
Cell a
5.5283
Å
Cell b
5.5283
Å
Cell c
6.8122
Å
α angle
107.69
°
β angle
107.69
°
γ angle
107.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiO2
Cs
2.00 · 25.0%
O
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-1.5128
eV/atom
Corrected total energy
-37.4754
eV
Raw total energy
-34.6663
eV

Electronic Structure

Indirect band gap
2.3972
eV
Direct band gap
2.6098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_431_spg15

Decomposition

Cs2O3 Li2O

Computed at

2018-07-03 06:58:24

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: agm002219087).

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 agm002219087
data_agm002219087
_cell_length_a     5.52827
_cell_length_b     5.52827
_cell_length_c     6.81215
_cell_angle_alpha  107.68920
_cell_angle_beta   107.68920
_cell_angle_gamma  107.56176
_cell_volume       170.23210
_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
  Cs1 Cs 0.36232 0.63768 0.75000 1.00000
  Cs2 Cs 0.63768 0.36232 0.25000 1.00000
  O1 O 0.85277 0.99790 0.45237 1.00000
  O2 O 0.00210 0.14723 0.04763 1.00000
  O3 O 0.99790 0.85277 0.95237 1.00000
  O4 O 0.14723 0.00210 0.54763 1.00000
  Li1 Li 0.97465 0.02535 0.75000 1.00000
  Li2 Li 0.02535 0.97465 0.25000 1.00000
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