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K2(CeS2)3

Alexandria ALEX

Alex-ID: agm005603264 · Space group: C2/m (#12)

Basic Information

Formula
K2(CeS2)3
Alex-ID
agm005603264
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.52
ų
Cell a
7.2297
Å
Cell b
7.2277
Å
Cell c
7.8148
Å
α angle
81.16
°
β angle
72.11
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(CeS2)3
K
2.00 · 18.2%
Ce
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1841
eV/atom
Corrected total energy
-68.7956
eV
Raw total energy
-64.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.8153
Total magnetisation
2.0155
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K2(CeS2)3

Computed at

2023-06-13 00:06:00.951567

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: agm005603264).

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 agm005603264
data_agm005603264
_cell_length_a     7.22972
_cell_length_b     7.22770
_cell_length_c     7.81482
_cell_angle_alpha  81.16250
_cell_angle_beta   72.11066
_cell_angle_gamma  59.99077
_cell_volume       336.51816
_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
  K1 K 0.16710 0.66580 0.50000 1.00000
  K2 K 0.83290 0.33420 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33441 0.33117 0.00000 1.00000
  Ce3 Ce 0.66559 0.66883 1.00000 1.00000
  S1 S 0.39842 0.66238 0.80429 1.00000
  S2 S 0.73624 0.00000 0.80330 1.00000
  S3 S 0.06081 0.33762 0.80429 1.00000
  S4 S 0.26376 1.00000 0.19670 1.00000
  S5 S 0.60158 0.33762 0.19571 1.00000
  S6 S 0.93919 0.66238 0.19571 1.00000
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