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CsRb2

Alexandria ALEX

Alex-ID: agm049037779 · Space group: Pnnm (#58)

Basic Information

Formula
CsRb2
Alex-ID
agm049037779
Elements
2
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,746.54
ų
Cell a
7.5149
Å
Cell b
15.1989
Å
Cell c
17.0541
Å
α angle
90.00
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2
Cs
6.00 · 33.3%
Rb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-16.6621
eV
Raw total energy
-16.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8447_spg58

Decomposition

Rb Cs

Computed at

2025-03-07 07:42:56

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: agm049037779).

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 agm049037779
data_agm049037779
_cell_length_a     7.51494
_cell_length_b     15.19886
_cell_length_c     17.05415
_cell_angle_alpha  90.00000
_cell_angle_beta   116.28174
_cell_angle_gamma  90.00000
_cell_volume       1746.53996
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.32524 0.33358 0.32524 1.00000
  Cs4 Cs 0.67476 0.83358 0.17476 1.00000
  Cs5 Cs 0.32524 0.16642 0.82524 1.00000
  Cs6 Cs 0.67476 0.66642 0.67476 1.00000
  Rb1 Rb 0.66065 0.99967 0.66003 1.00000
  Rb2 Rb 0.00890 0.66039 0.00813 1.00000
  Rb3 Rb 0.33557 0.67303 0.33532 1.00000
  Rb4 Rb 0.66443 0.17303 0.16468 1.00000
  Rb5 Rb 0.99110 0.16039 0.49187 1.00000
  Rb6 Rb 0.33935 0.49967 0.83997 1.00000
  Rb7 Rb 0.33935 0.00033 0.33997 1.00000
  Rb8 Rb 0.99110 0.33961 0.99187 1.00000
  Rb9 Rb 0.66443 0.32697 0.66468 1.00000
  Rb10 Rb 0.33557 0.82697 0.83532 1.00000
  Rb11 Rb 0.00890 0.83961 0.50813 1.00000
  Rb12 Rb 0.66065 0.50033 0.16003 1.00000
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