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Cs3Rb9Na2

Alexandria ALEX

Alex-ID: agm005604476 · Space group: Immm (#71)

Basic Information

Formula
Cs3Rb9Na2
Alex-ID
agm005604476
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,244.17
ų
Cell a
7.2919
Å
Cell b
13.5624
Å
Cell c
13.5624
Å
α angle
86.71
°
β angle
74.41
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb9Na2
Cs
3.00 · 21.4%
Rb
9.00 · 64.3%
Na
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-13.4762
eV
Raw total energy
-13.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.8000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_134_spg71

Decomposition

Cs Rb Na

Computed at

2023-06-14 09:03:48.052639

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: agm005604476).

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 agm005604476
data_agm005604476
_cell_length_a     7.29194
_cell_length_b     13.56235
_cell_length_c     13.56235
_cell_angle_alpha  86.71235
_cell_angle_beta   74.40535
_cell_angle_gamma  74.40532
_cell_volume       1244.16719
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.69845 0.30155 1.00000
  Cs3 Cs 1.00000 0.30155 0.69845 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.63220 0.99766 0.73793 1.00000
  Rb3 Rb 0.36780 0.00234 0.26207 1.00000
  Rb4 Rb 0.36780 0.26207 0.00234 1.00000
  Rb5 Rb 0.63220 0.73793 0.99766 1.00000
  Rb6 Rb 0.71613 0.15085 0.41689 1.00000
  Rb7 Rb 0.28387 0.84915 0.58311 1.00000
  Rb8 Rb 0.28387 0.58311 0.84915 1.00000
  Rb9 Rb 0.71613 0.41689 0.15085 1.00000
  Na1 Na 0.84423 0.65577 0.65577 1.00000
  Na2 Na 0.15577 0.34423 0.34423 1.00000
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