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CsRb4

Alexandria ALEX

Alex-ID: agm098330631 · Space group: Cm (#8)

Basic Information

Formula
CsRb4
Alex-ID
agm098330631
Elements
2
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
470.93
ų
Cell a
4.9321
Å
Cell b
7.8798
Å
Cell c
12.7458
Å
α angle
108.05
°
β angle
89.19
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb4
Cs
1.00 · 20.0%
Rb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-4.6731
eV
Raw total energy
-4.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_33_spg71

Decomposition

Rb Cs

Computed at

2025-04-16 11:51:55

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: agm098330631).

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 agm098330631
data_agm098330631
_cell_length_a     4.93210
_cell_length_b     7.87975
_cell_length_c     12.74584
_cell_angle_alpha  108.04797
_cell_angle_beta   89.18897
_cell_angle_gamma  90.10473
_cell_volume       470.92997
_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 0.71057 0.90441 0.54213 1.00000
  Rb1 Rb 0.18668 0.10352 0.94279 1.00000
  Rb2 Rb 0.22011 0.50060 0.73602 1.00000
  Rb3 Rb 0.68822 0.69252 0.12080 1.00000
  Rb4 Rb 0.19442 0.29895 0.33083 1.00000
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