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CsRb9Na2

Alexandria ALEX

Alex-ID: agm005869367 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CsRb9Na2
Alex-ID
agm005869367
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
2,063.56
ų
Cell a
11.8383
Å
Cell b
14.4689
Å
Cell c
14.4689
Å
α angle
80.37
°
β angle
65.85
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb9Na2
Cs
2.00 · 8.3%
Rb
18.00 · 75.0%
Na
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-23.5167
eV
Raw total energy
-23.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
19.9112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_2_spg141

Decomposition

Cs Rb Na

Computed at

2023-07-24 13:14:58.176220

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: agm005869367).

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 agm005869367
data_agm005869367
_cell_length_a     11.83826
_cell_length_b     14.46889
_cell_length_c     14.46889
_cell_angle_alpha  80.36578
_cell_angle_beta   65.85207
_cell_angle_gamma  65.85209
_cell_volume       2063.55806
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.25000 0.50000 0.50000 1.00000
  Rb1 Rb 0.75000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.99376 0.93220 0.68764 1.00000
  Rb4 Rb 0.61360 0.06780 0.31236 1.00000
  Rb5 Rb 0.67596 0.18764 0.56780 1.00000
  Rb6 Rb 0.43139 0.81236 0.43220 1.00000
  Rb7 Rb 0.75624 0.81236 0.56780 1.00000
  Rb8 Rb 0.13640 0.18764 0.43220 1.00000
  Rb9 Rb 0.07404 0.93220 0.31236 1.00000
  Rb10 Rb 0.31861 0.06780 0.68764 1.00000
  Rb11 Rb 0.75624 0.56780 0.81236 1.00000
  Rb12 Rb 0.13640 0.43220 0.18764 1.00000
  Rb13 Rb 0.07404 0.31236 0.93220 1.00000
  Rb14 Rb 0.31861 0.68764 0.06780 1.00000
  Rb15 Rb 0.99376 0.68764 0.93220 1.00000
  Rb16 Rb 0.61360 0.31236 0.06780 1.00000
  Rb17 Rb 0.67596 0.56780 0.18764 1.00000
  Rb18 Rb 0.43139 0.43220 0.81236 1.00000
  Na1 Na 0.87500 0.25000 0.75000 1.00000
  Na2 Na 0.87500 0.75000 0.25000 1.00000
  Na3 Na 0.87500 0.25000 0.25000 1.00000
  Na4 Na 0.37500 0.75000 0.75000 1.00000
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