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CsK2(RbNa)2

Alexandria ALEX

Alex-ID: agm004544152 · Space group: R-3m (#166)

Basic Information

Formula
CsK2(RbNa)2
Alex-ID
agm004544152
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
487.13
ų
Cell a
7.2894
Å
Cell b
7.2894
Å
Cell c
11.3917
Å
α angle
71.34
°
β angle
71.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2(RbNa)2
Cs
1.00 · 14.3%
K
2.00 · 28.6%
Rb
2.00 · 28.6%
Na
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-7.3293
eV
Raw total energy
-7.3293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Cs6K7 Cs KNa2 Rb

Computed at

2022-06-22 07:53:48.536653

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: agm004544152).

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 agm004544152
data_agm004544152
_cell_length_a     7.28945
_cell_length_b     7.28945
_cell_length_c     11.39168
_cell_angle_alpha  71.34034
_cell_angle_beta   71.34034
_cell_angle_gamma  60.00000
_cell_volume       487.12709
_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
  K1 K 0.71462 0.71462 0.85614 1.00000
  K2 K 0.28538 0.28538 0.14386 1.00000
  Rb1 Rb 0.14340 0.14340 0.56981 1.00000
  Rb2 Rb 0.85660 0.85660 0.43019 1.00000
  Na1 Na 0.57076 0.57076 0.28773 1.00000
  Na2 Na 0.42924 0.42924 0.71227 1.00000
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