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Cs7K4Rb5

Alexandria ALEX

Alex-ID: agm008564143 · Space group: I-42m (#121)

Basic Information

Formula
Cs7K4Rb5
Alex-ID
agm008564143
Elements
3
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
1,528.80
ų
Cell a
15.7909
Å
Cell b
15.7909
Å
Cell c
15.7909
Å
α angle
141.28
°
β angle
141.28
°
γ angle
55.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7K4Rb5
Cs
7.00 · 43.8%
K
4.00 · 25.0%
Rb
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-15.0981
eV
Raw total energy
-15.0981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.5212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C7_13_spg121

Decomposition

Cs6K7 Cs Rb

Computed at

2024-05-08 08:59:34.174631

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: agm008564143).

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 agm008564143
data_agm008564143
_cell_length_a     15.79095
_cell_length_b     15.79095
_cell_length_c     15.79095
_cell_angle_alpha  141.28071
_cell_angle_beta   141.28071
_cell_angle_gamma  55.91379
_cell_volume       1528.80316
_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 0.87594 0.87594 0.49181 1.00000
  Cs2 Cs 0.38413 0.38413 0.50819 1.00000
  Cs3 Cs 0.61587 0.12406 0.00000 1.00000
  Cs4 Cs 0.12406 0.61587 0.00000 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Cs6 Cs 0.50000 0.00000 0.50000 1.00000
  Cs7 Cs 0.00000 0.50000 0.50000 1.00000
  K1 K 0.12150 0.12150 0.50512 1.00000
  K2 K 0.61637 0.61637 0.49488 1.00000
  K3 K 0.38363 0.87850 0.00000 1.00000
  K4 K 0.87850 0.38363 0.00000 1.00000
  Rb1 Rb 0.24724 0.24724 0.00000 1.00000
  Rb2 Rb 0.75276 0.75276 0.00000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  Rb4 Rb 0.75000 0.25000 0.50000 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
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