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Cs8(KRb)3

Alexandria ALEX

Alex-ID: agm005683607 · Space group: C2/m (#12)

Basic Information

Formula
Cs8(KRb)3
Alex-ID
agm005683607
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,396.81
ų
Cell a
8.2469
Å
Cell b
13.0872
Å
Cell c
14.3245
Å
α angle
90.48
°
β angle
73.27
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8(KRb)3
Cs
8.00 · 57.1%
K
3.00 · 21.4%
Rb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-12.9311
eV
Raw total energy
-12.9311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
14.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_58_spg12

Decomposition

Cs6K7 Cs Rb

Computed at

2023-07-01 04:51:58.267120

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: agm005683607).

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 agm005683607
data_agm005683607
_cell_length_a     8.24691
_cell_length_b     13.08715
_cell_length_c     14.32450
_cell_angle_alpha  90.47648
_cell_angle_beta   73.27010
_cell_angle_gamma  71.63456
_cell_volume       1396.80890
_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 0.14258 0.06539 0.64945 1.00000
  Cs2 Cs 0.85742 0.93461 0.35055 1.00000
  Cs3 Cs 0.85071 0.43405 0.86454 1.00000
  Cs4 Cs 0.14929 0.56595 0.13546 1.00000
  Cs5 Cs 0.44091 0.69471 0.42348 1.00000
  Cs6 Cs 0.55909 0.30529 0.57652 1.00000
  Cs7 Cs 0.28144 0.15773 0.27939 1.00000
  Cs8 Cs 0.71856 0.84227 0.72061 1.00000
  K1 K 0.27334 0.65662 0.79670 1.00000
  K2 K 0.72666 0.34338 0.20330 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.56350 0.80034 0.07266 1.00000
  Rb3 Rb 0.43650 0.19966 0.92734 1.00000
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