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Cs5Rb3

Alexandria ALEX

Alex-ID: agm010075252 · Space group: P-62m (#189)

Basic Information

Formula
Cs5Rb3
Alex-ID
agm010075252
Elements
2
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
864.77
ų
Cell a
13.3850
Å
Cell b
13.3850
Å
Cell c
5.5736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb3
Cs
5.00 · 62.5%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-6.8945
eV
Raw total energy
-6.8945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1343_spg1

Decomposition

Rb Cs

Computed at

2024-05-15 12:01:19.577334

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: agm010075252).

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 agm010075252
data_agm010075252
_cell_length_a     13.38498
_cell_length_b     13.38498
_cell_length_c     5.57359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       864.77062
_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 0.66667 0.33333 0.00000 1.00000
  Cs2 Cs 0.33333 0.66667 0.00000 1.00000
  Cs3 Cs 0.62250 0.62250 0.50000 1.00000
  Cs4 Cs 0.00000 0.37750 0.50000 1.00000
  Cs5 Cs 0.37750 0.00000 0.50000 1.00000
  Rb1 Rb 0.23415 0.23415 0.00000 1.00000
  Rb2 Rb 0.00000 0.76585 0.00000 1.00000
  Rb3 Rb 0.76585 0.00000 0.00000 1.00000
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