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Cs8K6S

Alexandria ALEX

Alex-ID: agm005997565 · Space group: R-3 (#148)

Basic Information

Formula
Cs8K6S
Alex-ID
agm005997565
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,311.19
ų
Cell a
11.4014
Å
Cell b
11.4014
Å
Cell c
11.4014
Å
α angle
72.48
°
β angle
72.48
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8K6S
Cs
8.00 · 53.3%
K
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2376
eV/atom
Corrected total energy
-21.1559
eV
Raw total energy
-20.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

Cs6K7 Cs K2S

Computed at

2023-08-31 16:36:56.924650

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: agm005997565).

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 agm005997565
data_agm005997565
_cell_length_a     11.40144
_cell_length_b     11.40144
_cell_length_c     11.40144
_cell_angle_alpha  72.47879
_cell_angle_beta   72.47879
_cell_angle_gamma  72.47879
_cell_volume       1311.19383
_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 0.10920 0.70051 0.96267 1.00000
  Cs2 Cs 0.03733 0.89080 0.29949 1.00000
  Cs3 Cs 0.29949 0.03733 0.89080 1.00000
  Cs4 Cs 0.73658 0.73658 0.73658 1.00000
  Cs5 Cs 0.26342 0.26342 0.26342 1.00000
  Cs6 Cs 0.70051 0.96267 0.10920 1.00000
  Cs7 Cs 0.96267 0.10920 0.70051 1.00000
  Cs8 Cs 0.89080 0.29949 0.03733 1.00000
  K1 K 0.19088 0.48845 0.59300 1.00000
  K2 K 0.40700 0.80912 0.51155 1.00000
  K3 K 0.51155 0.40700 0.80912 1.00000
  K4 K 0.48845 0.59300 0.19088 1.00000
  K5 K 0.59300 0.19088 0.48845 1.00000
  K6 K 0.80912 0.51155 0.40700 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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