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Cs5Rb11

Alexandria ALEX

Alex-ID: agm008564004 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs5Rb11
Alex-ID
agm008564004
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
1,542.08
ų
Cell a
11.0836
Å
Cell b
11.0341
Å
Cell c
14.8411
Å
α angle
111.88
°
β angle
111.86
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb11
Cs
5.00 · 31.3%
Rb
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-14.8674
eV
Raw total energy
-14.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11_111_spg139

Decomposition

Rb Cs

Computed at

2025-01-19 05:30:57

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: agm008564004).

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 agm008564004
data_agm008564004
_cell_length_a     11.08361
_cell_length_b     11.03408
_cell_length_c     14.84108
_cell_angle_alpha  111.87958
_cell_angle_beta   111.86429
_cell_angle_gamma  90.11950
_cell_volume       1542.08331
_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 0.24563 0.24565 0.49131 1.00000
  Cs2 Cs 0.75437 0.75435 0.50869 1.00000
  Cs3 Cs 0.24973 0.75037 0.50006 1.00000
  Cs4 Cs 0.75027 0.24963 0.49994 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.37451 0.37459 0.23757 1.00000
  Rb2 Rb 0.86313 0.86303 0.23802 1.00000
  Rb3 Rb 0.13674 0.62547 0.76230 1.00000
  Rb4 Rb 0.62553 0.13683 0.76226 1.00000
  Rb5 Rb 0.62549 0.62541 0.76243 1.00000
  Rb6 Rb 0.13687 0.13697 0.76198 1.00000
  Rb7 Rb 0.86326 0.37453 0.23770 1.00000
  Rb8 Rb 0.37447 0.86317 0.23774 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Rb10 Rb 0.00000 0.50000 0.00000 1.00000
  Rb11 Rb 0.50000 0.00000 0.00000 1.00000
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