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Cs4Rb3Na5

Alexandria ALEX

Alex-ID: agm005693596 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Rb3Na5
Alex-ID
agm005693596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
940.24
ų
Cell a
9.6935
Å
Cell b
9.6935
Å
Cell c
16.7197
Å
α angle
60.60
°
β angle
60.60
°
γ angle
44.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb3Na5
Cs
4.00 · 33.3%
Rb
3.00 · 25.0%
Na
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
0.0599
eV/atom
Corrected total energy
-12.2044
eV
Raw total energy
-12.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0966
eV
DOS at Fermi level
9.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_48_spg12

Decomposition

Cs Rb Na

Computed at

2023-07-01 10:59:27.787145

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: agm005693596).

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 agm005693596
data_agm005693596
_cell_length_a     9.69353
_cell_length_b     9.69353
_cell_length_c     16.71965
_cell_angle_alpha  60.60176
_cell_angle_beta   60.60176
_cell_angle_gamma  44.94127
_cell_volume       940.23785
_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 0.03827 0.03827 0.16583 1.00000
  Cs2 Cs 0.73245 0.73245 0.22232 1.00000
  Cs3 Cs 0.26755 0.26755 0.77768 1.00000
  Cs4 Cs 0.96173 0.96173 0.83417 1.00000
  Rb1 Rb 0.67325 0.67325 0.59475 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.32675 0.32675 0.40525 1.00000
  Na1 Na 0.42935 0.42935 0.12206 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.68237 0.68237 0.99757 1.00000
  Na4 Na 0.31763 0.31763 0.00243 1.00000
  Na5 Na 0.57065 0.57065 0.87794 1.00000
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