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Cs3Rb3Na8

Alexandria ALEX

Alex-ID: agm005696147 · Space group: Immm (#71)

Basic Information

Formula
Cs3Rb3Na8
Alex-ID
agm005696147
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
885.50
ų
Cell a
12.8386
Å
Cell b
12.8386
Å
Cell c
12.8386
Å
α angle
153.83
°
β angle
105.39
°
γ angle
80.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb3Na8
Cs
3.00 · 21.4%
Rb
3.00 · 21.4%
Na
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-15.5282
eV
Raw total energy
-15.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0797
eV
DOS at Fermi level
8.5254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Cs Rb Na

Computed at

2023-07-01 12:34:16.109083

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: agm005696147).

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 agm005696147
data_agm005696147
_cell_length_a     12.83860
_cell_length_b     12.83860
_cell_length_c     12.83860
_cell_angle_alpha  153.83367
_cell_angle_beta   105.39176
_cell_angle_gamma  80.62270
_cell_volume       885.50433
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.20241 0.20241 0.00000 1.00000
  Cs3 Cs 0.79759 0.79759 0.00000 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.77161 0.00000 0.77161 1.00000
  Rb3 Rb 0.22839 0.00000 0.22839 1.00000
  Na1 Na 0.06007 0.32085 0.73921 1.00000
  Na2 Na 0.93993 0.67915 0.26079 1.00000
  Na3 Na 0.58164 0.32085 0.26079 1.00000
  Na4 Na 0.41836 0.67915 0.73921 1.00000
  Na5 Na 0.77745 0.16204 0.61541 1.00000
  Na6 Na 0.22255 0.83796 0.38459 1.00000
  Na7 Na 0.54663 0.16204 0.38459 1.00000
  Na8 Na 0.45337 0.83796 0.61541 1.00000
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