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Cs2KRb4Na

Alexandria ALEX

Alex-ID: agm004786901 · Space group: Pmmm (#47)

Basic Information

Formula
Cs2KRb4Na
Alex-ID
agm004786901
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
676.33
ų
Cell a
7.6941
Å
Cell b
7.8198
Å
Cell c
13.6718
Å
α angle
55.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KRb4Na
Cs
2.00 · 25.0%
K
1.00 · 12.5%
Rb
4.00 · 50.0%
Na
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-7.8030
eV
Raw total energy
-7.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
7.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_453_spg10

Decomposition

Cs6K7 Cs KNa2 Rb

Computed at

2023-01-26 16:36:59.274968

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: agm004786901).

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 agm004786901
data_agm004786901
_cell_length_a     7.69406
_cell_length_b     7.81979
_cell_length_c     13.67184
_cell_angle_alpha  55.30695
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99999
_cell_volume       676.33445
_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 1.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  K1 K 0.50000 0.50000 1.00000 1.00000
  Rb1 Rb 0.00000 0.76057 0.73731 1.00000
  Rb2 Rb 1.00000 0.23943 0.26268 1.00000
  Rb3 Rb 0.50000 0.73580 0.26501 1.00000
  Rb4 Rb 0.50000 0.26420 0.73499 1.00000
  Na1 Na 0.00000 0.49999 0.50000 1.00000
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