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CsK2Rb7Na2

Alexandria ALEX

Alex-ID: agm004589017 · Space group: I4/mmm (#139)

Basic Information

Formula
CsK2Rb7Na2
Alex-ID
agm004589017
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
955.33
ų
Cell a
7.1080
Å
Cell b
7.1084
Å
Cell c
19.5694
Å
α angle
100.55
°
β angle
100.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Rb7Na2
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Rb
7.00 · 58.3%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-12.2511
eV
Raw total energy
-12.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
10.6530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_156_spg139

Decomposition

Cs6K7 Cs KNa2 Rb

Computed at

2022-06-25 14:55:40.152421

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: agm004589017).

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 agm004589017
data_agm004589017
_cell_length_a     7.10805
_cell_length_b     7.10844
_cell_length_c     19.56941
_cell_angle_alpha  100.55367
_cell_angle_beta   100.46362
_cell_angle_gamma  90.00000
_cell_volume       955.32915
_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 1.00000 0.99941 1.00000 1.00000
  K1 K 0.31118 0.31143 0.62235 1.00000
  K2 K 0.68882 0.68907 0.37765 1.00000
  Rb1 Rb 0.40114 0.90097 0.80228 1.00000
  Rb2 Rb 0.81201 0.81227 0.62402 1.00000
  Rb3 Rb 0.09886 0.59870 0.19772 1.00000
  Rb4 Rb 0.59886 0.09869 0.19772 1.00000
  Rb5 Rb 0.18799 0.18823 0.37598 1.00000
  Rb6 Rb 0.90114 0.40096 0.80228 1.00000
  Rb7 Rb 0.50000 0.49944 0.00000 1.00000
  Na1 Na 0.25000 0.75027 0.50001 1.00000
  Na2 Na 0.75000 0.25025 0.49999 1.00000
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