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Cs5O2

Alexandria ALEX

Alex-ID: agm003288201 · Space group: C2/c (#15)

Basic Information

Formula
Cs5O2
Alex-ID
agm003288201
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.72
ų
Cell a
7.8993
Å
Cell b
7.9979
Å
Cell c
12.4888
Å
α angle
71.57
°
β angle
108.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5O2
Cs
10.00 · 71.4%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.0305
eV/atom
Corrected total energy
-42.8240
eV
Raw total energy
-40.0148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2624
eV
DOS at Fermi level
2.8013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_181_spg15

Decomposition

Cs3O Cs2O

Computed at

2022-01-15 22:23:32.752438

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: agm003288201).

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 agm003288201
data_agm003288201
_cell_length_a     7.89931
_cell_length_b     7.99791
_cell_length_c     12.48880
_cell_angle_alpha  71.56759
_cell_angle_beta   108.43664
_cell_angle_gamma  90.00000
_cell_volume       705.72192
_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 0.18634 0.33799 0.13142 1.00000
  Cs2 Cs 0.05492 0.16201 0.86858 1.00000
  Cs3 Cs 0.13247 0.66678 0.66812 1.00000
  Cs4 Cs 0.46435 0.83322 0.33188 1.00000
  Cs5 Cs 0.86753 0.33322 0.33188 1.00000
  Cs6 Cs 0.53565 0.16678 0.66812 1.00000
  Cs7 Cs 0.94508 0.83799 0.13142 1.00000
  Cs8 Cs 0.81366 0.66201 0.86858 1.00000
  Cs9 Cs 0.55221 0.25000 1.00000 1.00000
  Cs10 Cs 0.44779 0.75000 0.00000 1.00000
  O1 O 0.18080 0.51649 0.89439 1.00000
  O2 O 0.28641 0.98351 0.10561 1.00000
  O3 O 0.81920 0.48351 0.10561 1.00000
  O4 O 0.71359 0.01649 0.89439 1.00000
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