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CsRb2

Alexandria ALEX

Alex-ID: agm085114631 · Space group: C2/m (#12)

Basic Information

Formula
CsRb2
Alex-ID
agm085114631
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,163.23
ų
Cell a
12.5570
Å
Cell b
12.5570
Å
Cell c
14.6123
Å
α angle
58.99
°
β angle
121.01
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2
Cs
4.00 · 33.3%
Rb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-11.0922
eV
Raw total energy
-11.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
11.7074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9306_spg12

Decomposition

Rb Cs

Computed at

2025-03-23 07:43:04

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: agm085114631).

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 agm085114631
data_agm085114631
_cell_length_a     12.55702
_cell_length_b     12.55702
_cell_length_c     14.61227
_cell_angle_alpha  58.98877
_cell_angle_beta   121.01123
_cell_angle_gamma  143.03523
_cell_volume       1163.22911
_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 0.95740 0.04260 0.13728 1.00000
  Cs2 Cs 0.03881 0.96119 0.86246 1.00000
  Cs3 Cs 0.62994 0.37006 0.13502 1.00000
  Cs4 Cs 0.36625 0.63375 0.86527 1.00000
  Rb1 Rb 0.87629 0.12371 0.38654 1.00000
  Rb2 Rb 0.11984 0.88016 0.61326 1.00000
  Rb3 Rb 0.45506 0.54494 0.61474 1.00000
  Rb4 Rb 0.54097 0.45903 0.38501 1.00000
  Rb5 Rb 0.78303 0.21697 0.61357 1.00000
  Rb6 Rb 0.21338 0.78662 0.38704 1.00000
  Rb7 Rb 0.70331 0.29669 0.86454 1.00000
  Rb8 Rb 0.29252 0.70748 0.13526 1.00000
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