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Cs4K2Rb2O

Alexandria ALEX

Alex-ID: agm004564982 · Space group: C2/m (#12)

Basic Information

Formula
Cs4K2Rb2O
Alex-ID
agm004564982
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
675.59
ų
Cell a
8.6126
Å
Cell b
9.5030
Å
Cell c
9.5030
Å
α angle
60.47
°
β angle
87.10
°
γ angle
87.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2Rb2O
Cs
4.00 · 44.4%
K
2.00 · 22.2%
Rb
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.4157
eV/atom
Corrected total energy
-16.2645
eV
Raw total energy
-15.5622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

Cs7O Cs K9O2 Rb

Computed at

2022-06-19 19:38:10.490264

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: agm004564982).

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 agm004564982
data_agm004564982
_cell_length_a     8.61256
_cell_length_b     9.50304
_cell_length_c     9.50304
_cell_angle_alpha  60.47103
_cell_angle_beta   87.09991
_cell_angle_gamma  87.09991
_cell_volume       675.59027
_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 0.36531 0.68064 0.11640 1.00000
  Cs2 Cs 0.63469 0.88360 0.31936 1.00000
  Cs3 Cs 0.63469 0.31936 0.88360 1.00000
  Cs4 Cs 0.36531 0.11640 0.68064 1.00000
  K1 K 0.23300 0.09708 0.09708 1.00000
  K2 K 0.76700 0.90292 0.90292 1.00000
  Rb1 Rb 0.10122 0.65259 0.65259 1.00000
  Rb2 Rb 0.89878 0.34741 0.34741 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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