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Cs2K4RbNa2

Alexandria ALEX

Alex-ID: agm004569441 · Space group: P-1 (#2)

Basic Information

Formula
Cs2K4RbNa2
Alex-ID
agm004569441
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
682.24
ų
Cell a
8.0042
Å
Cell b
10.9406
Å
Cell c
9.1871
Å
α angle
113.59
°
β angle
111.63
°
γ angle
86.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4RbNa2
Cs
2.00 · 22.2%
K
4.00 · 44.4%
Rb
1.00 · 11.1%
Na
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-9.4927
eV
Raw total energy
-9.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_293_spg2

Decomposition

Cs6K7 KNa2 CsK2 Rb

Computed at

2022-06-19 17:08:20.076095

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: agm004569441).

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 agm004569441
data_agm004569441
_cell_length_a     8.00422
_cell_length_b     10.94065
_cell_length_c     9.18708
_cell_angle_alpha  113.58847
_cell_angle_beta   111.62789
_cell_angle_gamma  86.22490
_cell_volume       682.23825
_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 0.24452 0.83745 0.48304 1.00000
  Cs2 Cs 0.75548 0.16255 0.51696 1.00000
  K1 K 0.59137 0.71921 0.00781 1.00000
  K2 K 0.74216 0.60907 0.48430 1.00000
  K3 K 0.40863 0.28079 0.99219 1.00000
  K4 K 0.25784 0.39093 0.51570 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.91237 0.41389 0.08179 1.00000
  Na2 Na 0.08763 0.58611 0.91821 1.00000
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