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Cs4Rb3O2

Alexandria ALEX

Alex-ID: agm005673440 · Space group: C2/c (#15)

Basic Information

Formula
Cs4Rb3O2
Alex-ID
agm005673440
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,197.06
ų
Cell a
7.7099
Å
Cell b
15.9191
Å
Cell c
13.2326
Å
α angle
126.98
°
β angle
72.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb3O2
Cs
8.00 · 44.4%
Rb
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.8019
eV/atom
Corrected total energy
-46.9247
eV
Raw total energy
-44.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
7.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1230_spg15

Decomposition

Rb9O2 Cs3O

Computed at

2023-07-01 01:10:18.458616

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: agm005673440).

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 agm005673440
data_agm005673440
_cell_length_a     7.70995
_cell_length_b     15.91911
_cell_length_c     13.23259
_cell_angle_alpha  126.97923
_cell_angle_beta   72.05530
_cell_angle_gamma  90.00139
_cell_volume       1197.05871
_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 0.47072 0.50222 0.65034 1.00000
  Cs2 Cs 0.02928 0.85188 0.34966 1.00000
  Cs3 Cs 0.52928 0.49778 0.34966 1.00000
  Cs4 Cs 0.97072 0.14812 0.65034 1.00000
  Cs5 Cs 0.95068 0.60634 0.48406 1.00000
  Cs6 Cs 0.54933 0.12228 0.51594 1.00000
  Cs7 Cs 0.04932 0.39366 0.51594 1.00000
  Cs8 Cs 0.45067 0.87772 0.48406 1.00000
  Rb1 Rb 0.09175 0.76357 0.80872 1.00000
  Rb2 Rb 0.40825 0.95485 0.19128 1.00000
  Rb3 Rb 0.90825 0.23643 0.19128 1.00000
  Rb4 Rb 0.59175 0.04515 0.80872 1.00000
  Rb5 Rb 0.74999 0.58903 0.00001 1.00000
  Rb6 Rb 0.25001 0.41097 0.99999 1.00000
  O1 O 0.79010 0.43498 0.42627 1.00000
  O2 O 0.70990 0.00870 0.57372 1.00000
  O3 O 0.20990 0.56502 0.57373 1.00000
  O4 O 0.29010 0.99130 0.42628 1.00000
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