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Cs(Rb4Na3)2

Alexandria ALEX

Alex-ID: agm072994486 · Space group: R-3 (#148)

Basic Information

Formula
Cs(Rb4Na3)2
Alex-ID
agm072994486
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,136.13
ų
Cell a
10.4624
Å
Cell b
10.4624
Å
Cell c
10.4624
Å
α angle
85.73
°
β angle
85.73
°
γ angle
85.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Rb4Na3)2
Cs
1.00 · 6.7%
Rb
8.00 · 53.3%
Na
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
0.0793
eV/atom
Corrected total energy
-15.3213
eV
Raw total energy
-15.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3232
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cs Rb Na

Computed at

2024-10-06 19:37:40.359204

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: agm072994486).

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 agm072994486
data_agm072994486
_cell_length_a     10.46235
_cell_length_b     10.46235
_cell_length_c     10.46235
_cell_angle_alpha  85.72885
_cell_angle_beta   85.72885
_cell_angle_gamma  85.72885
_cell_volume       1136.12643
_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 0.00000 0.00000 1.00000
  Rb1 Rb 0.76063 0.76063 0.76063 1.00000
  Rb2 Rb 0.23937 0.23937 0.23937 1.00000
  Rb3 Rb 0.23130 0.59044 0.92678 1.00000
  Rb4 Rb 0.59044 0.92678 0.23130 1.00000
  Rb5 Rb 0.92678 0.23130 0.59044 1.00000
  Rb6 Rb 0.76870 0.40956 0.07322 1.00000
  Rb7 Rb 0.40956 0.07322 0.76870 1.00000
  Rb8 Rb 0.07322 0.76870 0.40956 1.00000
  Na1 Na 0.72849 0.57168 0.42688 1.00000
  Na2 Na 0.57168 0.42688 0.72849 1.00000
  Na3 Na 0.42688 0.72849 0.57168 1.00000
  Na4 Na 0.27151 0.42832 0.57312 1.00000
  Na5 Na 0.42832 0.57312 0.27151 1.00000
  Na6 Na 0.57312 0.27151 0.42832 1.00000
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