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Cs2RbNa3

Alexandria ALEX

Alex-ID: agm034721188 · Space group: Cmmm (#65)

Basic Information

Formula
Cs2RbNa3
Alex-ID
agm034721188
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
402.86
ų
Cell a
11.5344
Å
Cell b
11.5344
Å
Cell c
5.0631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbNa3
Cs
2.00 · 33.3%
Rb
1.00 · 16.7%
Na
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-6.4268
eV
Raw total energy
-6.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.7983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Cs Rb Na

Computed at

2025-04-13 16:50:30

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: agm034721188).

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 agm034721188
data_agm034721188
_cell_length_a     11.53445
_cell_length_b     11.53445
_cell_length_c     5.06311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.26873
_cell_volume       402.86311
_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 0.66840 0.33160 0.50000 1.00000
  Cs2 Cs 0.33160 0.66840 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.15886 0.84114 0.00000 1.00000
  Na3 Na 0.84114 0.15886 0.00000 1.00000
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