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Cs2Rb

Alexandria ALEX

Alex-ID: agm017146172 · Space group: Cmmm (#65)

Basic Information

Formula
Cs2Rb
Alex-ID
agm017146172
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
628.72
ų
Cell a
8.2669
Å
Cell b
8.2784
Å
Cell c
10.0685
Å
α angle
90.06
°
β angle
114.16
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb
Cs
4.00 · 66.7%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-5.3217
eV
Raw total energy
-5.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.9327
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2_spg194

Decomposition

Rb Cs

Computed at

2025-04-16 17:49:36

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: agm017146172).

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 agm017146172
data_agm017146172
_cell_length_a     8.26694
_cell_length_b     8.27842
_cell_length_c     10.06846
_cell_angle_alpha  90.06146
_cell_angle_beta   114.15556
_cell_angle_gamma  90.00790
_cell_volume       628.72133
_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 0.26364 0.45947 0.66766 1.00000
  Cs2 Cs 0.76194 0.96126 0.66620 1.00000
  Cs3 Cs 0.93408 0.46068 0.00747 1.00000
  Cs4 Cs 0.59372 0.46140 0.32705 1.00000
  Rb1 Rb 0.43318 0.95882 0.00810 1.00000
  Rb2 Rb 0.09137 0.96099 0.32452 1.00000
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