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Cs16Rb4Na3

Alexandria ALEX

Alex-ID: agm005585992 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs16Rb4Na3
Alex-ID
agm005585992
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
2,392.33
ų
Cell a
10.7971
Å
Cell b
10.7971
Å
Cell c
20.5213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs16Rb4Na3
Cs
16.00 · 69.6%
Rb
4.00 · 17.4%
Na
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-20.7521
eV
Raw total energy
-20.7521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8741
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

Cs Rb Na

Computed at

2023-06-09 03:22:36.087363

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: agm005585992).

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 agm005585992
data_agm005585992
_cell_length_a     10.79713
_cell_length_b     10.79713
_cell_length_c     20.52128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2392.32769
_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 0.80118 1.00000
  Cs2 Cs 0.26501 0.26501 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.80741 1.00000
  Cs4 Cs 0.73499 0.26501 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.19259 1.00000
  Cs6 Cs 0.73499 0.73499 0.00000 1.00000
  Cs7 Cs 0.00000 0.00000 0.19882 1.00000
  Cs8 Cs 0.74893 0.74893 0.62210 1.00000
  Cs9 Cs 0.74893 0.25107 0.37790 1.00000
  Cs10 Cs 0.25107 0.25107 0.62210 1.00000
  Cs11 Cs 0.25107 0.74893 0.37790 1.00000
  Cs12 Cs 0.26501 0.73499 0.00000 1.00000
  Cs13 Cs 0.74893 0.74893 0.37790 1.00000
  Cs14 Cs 0.74893 0.25107 0.62210 1.00000
  Cs15 Cs 0.25107 0.25107 0.37790 1.00000
  Cs16 Cs 0.25107 0.74893 0.62210 1.00000
  Rb1 Rb 0.50000 0.00000 0.80954 1.00000
  Rb2 Rb 0.00000 0.50000 0.19046 1.00000
  Rb3 Rb 0.00000 0.50000 0.80954 1.00000
  Rb4 Rb 0.50000 0.00000 0.19046 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
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