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Cs2Rb12Na5

Alexandria ALEX

Alex-ID: agm005646459 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb12Na5
Alex-ID
agm005646459
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,530.21
ų
Cell a
11.3901
Å
Cell b
11.3901
Å
Cell c
12.1944
Å
α angle
80.57
°
β angle
80.57
°
γ angle
82.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb12Na5
Cs
2.00 · 10.5%
Rb
12.00 · 63.2%
Na
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-19.3154
eV
Raw total energy
-19.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_457_spg12

Decomposition

Cs Rb Na

Computed at

2023-06-26 02:46:23.076629

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: agm005646459).

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 agm005646459
data_agm005646459
_cell_length_a     11.39005
_cell_length_b     11.39005
_cell_length_c     12.19445
_cell_angle_alpha  80.57168
_cell_angle_beta   80.57168
_cell_angle_gamma  82.29812
_cell_volume       1530.20626
_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 0.67398 0.32602 0.00000 1.00000
  Cs2 Cs 0.32602 0.67398 1.00000 1.00000
  Rb1 Rb 0.90317 0.90317 0.16617 1.00000
  Rb2 Rb 0.96982 0.65301 0.81695 1.00000
  Rb3 Rb 0.65301 0.96982 0.81695 1.00000
  Rb4 Rb 0.14087 0.63671 0.41474 1.00000
  Rb5 Rb 0.63671 0.14087 0.41474 1.00000
  Rb6 Rb 0.37872 0.37872 0.68954 1.00000
  Rb7 Rb 0.62128 0.62128 0.31046 1.00000
  Rb8 Rb 0.85913 0.36329 0.58526 1.00000
  Rb9 Rb 0.36329 0.85913 0.58526 1.00000
  Rb10 Rb 0.03018 0.34699 0.18305 1.00000
  Rb11 Rb 0.34699 0.03018 0.18305 1.00000
  Rb12 Rb 0.09683 0.09683 0.83383 1.00000
  Na1 Na 0.21046 0.21046 0.47999 1.00000
  Na2 Na 0.38242 0.38242 0.27606 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.61758 0.61758 0.72394 1.00000
  Na5 Na 0.78954 0.78954 0.52001 1.00000
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