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Cs6K3S

Alexandria ALEX

Alex-ID: agm005993357 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs6K3S
Alex-ID
agm005993357
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,707.93
ų
Cell a
12.1879
Å
Cell b
12.1879
Å
Cell c
12.1879
Å
α angle
78.10
°
β angle
78.10
°
γ angle
78.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K3S
Cs
12.00 · 60.0%
K
6.00 · 30.0%
S
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.3592
eV/atom
Corrected total energy
-32.3295
eV
Raw total energy
-31.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.7755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_351_spg166

Decomposition

Cs6K7 Cs K2S

Computed at

2023-09-22 14:26:58

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: agm005993357).

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 agm005993357
data_agm005993357
_cell_length_a     12.18788
_cell_length_b     12.18788
_cell_length_c     12.18788
_cell_angle_alpha  78.09924
_cell_angle_beta   78.09923
_cell_angle_gamma  78.09922
_cell_volume       1707.93175
_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 0.12939 0.82008 0.82007 1.00000
  Cs2 Cs 0.17993 0.87061 0.17992 1.00000
  Cs3 Cs 0.21255 0.52284 0.52286 1.00000
  Cs4 Cs 0.17992 0.17993 0.87061 1.00000
  Cs5 Cs 0.52284 0.52286 0.21255 1.00000
  Cs6 Cs 0.47714 0.78745 0.47716 1.00000
  Cs7 Cs 0.52286 0.21255 0.52284 1.00000
  Cs8 Cs 0.47716 0.47714 0.78745 1.00000
  Cs9 Cs 0.82008 0.82007 0.12939 1.00000
  Cs10 Cs 0.78745 0.47716 0.47714 1.00000
  Cs11 Cs 0.82007 0.12939 0.82008 1.00000
  Cs12 Cs 0.87061 0.17992 0.17993 1.00000
  K1 K 0.13855 0.45675 0.13853 1.00000
  K2 K 0.13853 0.13855 0.45675 1.00000
  K3 K 0.54325 0.86147 0.86145 1.00000
  K4 K 0.45675 0.13853 0.13855 1.00000
  K5 K 0.86147 0.86145 0.54325 1.00000
  K6 K 0.86145 0.54325 0.86147 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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