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CsK5RbNa2

Alexandria ALEX

Alex-ID: agm005176718 · Space group: I4/mcm (#140)

Basic Information

Formula
CsK5RbNa2
Alex-ID
agm005176718
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,284.43
ų
Cell a
11.4428
Å
Cell b
11.4428
Å
Cell c
12.7159
Å
α angle
116.74
°
β angle
116.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK5RbNa2
Cs
2.00 · 11.1%
K
10.00 · 55.6%
Rb
2.00 · 11.1%
Na
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-19.1611
eV
Raw total energy
-19.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

KNa2 CsK2 Rb K

Computed at

2023-01-16 10:05:53.920746

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: agm005176718).

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 agm005176718
data_agm005176718
_cell_length_a     11.44282
_cell_length_b     11.44282
_cell_length_c     12.71591
_cell_angle_alpha  116.73988
_cell_angle_beta   116.73988
_cell_angle_gamma  90.00000
_cell_volume       1284.43103
_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 0.25000 0.75000 0.50000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  K1 K 0.90332 0.40332 0.23414 1.00000
  K2 K 0.66917 0.16917 0.76586 1.00000
  K3 K 0.09668 0.59668 0.76586 1.00000
  K4 K 0.16917 0.09668 0.76586 1.00000
  K5 K 0.59668 0.66917 0.76586 1.00000
  K6 K 0.83083 0.90332 0.23414 1.00000
  K7 K 0.40332 0.33083 0.23414 1.00000
  K8 K 0.33083 0.83083 0.23414 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Na1 Na 0.09997 0.40003 0.00000 1.00000
  Na2 Na 0.59997 0.09997 0.00000 1.00000
  Na3 Na 0.40003 0.90003 1.00000 1.00000
  Na4 Na 0.90003 0.59997 0.00000 1.00000
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