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Cs8Rb5

Alexandria ALEX

Alex-ID: agm005538643 · Space group: C2/m (#12)

Basic Information

Formula
Cs8Rb5
Alex-ID
agm005538643
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,417.47
ų
Cell a
10.4745
Å
Cell b
10.4745
Å
Cell c
16.2521
Å
α angle
100.76
°
β angle
95.98
°
γ angle
123.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Rb5
Cs
8.00 · 61.5%
Rb
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-11.2015
eV
Raw total energy
-11.2015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8_46_spg12

Decomposition

Rb Cs

Computed at

2023-05-29 16:50:03.808079

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: agm005538643).

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 agm005538643
data_agm005538643
_cell_length_a     10.47450
_cell_length_b     10.47451
_cell_length_c     16.25209
_cell_angle_alpha  100.76233
_cell_angle_beta   95.97976
_cell_angle_gamma  123.27268
_cell_volume       1417.47451
_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 0.26513 0.99376 0.25890 1.00000
  Cs2 Cs 0.73487 0.00624 0.74110 1.00000
  Cs3 Cs 0.69474 0.39384 0.08858 1.00000
  Cs4 Cs 0.30526 0.60616 0.91142 1.00000
  Cs5 Cs 0.74853 0.97564 0.22914 1.00000
  Cs6 Cs 0.74650 0.51939 0.77086 1.00000
  Cs7 Cs 0.25350 0.48061 0.22914 1.00000
  Cs8 Cs 0.25147 0.02436 0.77086 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75005 0.25005 0.50000 1.00000
  Rb3 Rb 0.24995 0.74995 0.50000 1.00000
  Rb4 Rb 0.75291 0.70392 0.45683 1.00000
  Rb5 Rb 0.24709 0.29608 0.54317 1.00000
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