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Cs5Rb5Na

Alexandria ALEX

Alex-ID: agm003673774 · Space group: Immm (#71)

Basic Information

Formula
Cs5Rb5Na
Alex-ID
agm003673774
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,108.58
ų
Cell a
8.4944
Å
Cell b
14.1228
Å
Cell c
10.5113
Å
α angle
111.70
°
β angle
90.00
°
γ angle
107.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Rb5Na
Cs
5.00 · 45.5%
Rb
5.00 · 45.5%
Na
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-9.8877
eV
Raw total energy
-9.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Cs Rb Na

Computed at

2022-04-09 16:27:56.601043

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: agm003673774).

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 agm003673774
data_agm003673774
_cell_length_a     8.49440
_cell_length_b     14.12278
_cell_length_c     10.51134
_cell_angle_alpha  111.69755
_cell_angle_beta   90.00000
_cell_angle_gamma  107.50170
_cell_volume       1108.57761
_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 0.69790 0.39579 0.20204 1.00000
  Cs2 Cs 0.63802 0.27604 0.64148 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.36198 0.72396 0.35852 1.00000
  Cs5 Cs 0.30210 0.60421 0.79796 1.00000
  Rb1 Rb 0.84955 0.69910 0.06910 1.00000
  Rb2 Rb 0.85096 0.70193 0.63115 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.14904 0.29807 0.36885 1.00000
  Rb5 Rb 0.15045 0.30090 0.93090 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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