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Cs4Rb2Na

Alexandria ALEX

Alex-ID: agm016522331 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Rb2Na
Alex-ID
agm016522331
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
694.25
ų
Cell a
10.7007
Å
Cell b
10.7007
Å
Cell c
13.5277
Å
α angle
74.98
°
β angle
105.02
°
γ angle
152.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2Na
Cs
4.00 · 57.1%
Rb
2.00 · 28.6%
Na
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-6.4067
eV
Raw total energy
-6.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_319_spg71

Decomposition

Cs Rb Na

Computed at

2025-06-21 02:29:58

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: agm016522331).

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 agm016522331
data_agm016522331
_cell_length_a     10.70068
_cell_length_b     10.70068
_cell_length_c     13.52765
_cell_angle_alpha  74.98095
_cell_angle_beta   105.01905
_cell_angle_gamma  152.28501
_cell_volume       694.25439
_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 0.13166 0.86834 0.50312 1.00000
  Cs2 Cs 0.86834 0.13166 0.49688 1.00000
  Cs3 Cs 0.20409 0.79591 0.15227 1.00000
  Cs4 Cs 0.79591 0.20409 0.84773 1.00000
  Rb1 Rb 0.45592 0.54408 0.21368 1.00000
  Rb2 Rb 0.54408 0.45592 0.78632 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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