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K2CeSiS5

Alexandria ALEX

Alex-ID: agm005151791 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CeSiS5
Alex-ID
agm005151791
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
515.46
ų
Cell a
3.8980
Å
Cell b
9.7802
Å
Cell c
13.7978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeSiS5
K
4.00 · 22.2%
Ce
2.00 · 11.1%
Si
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-1.5889
eV/atom
Corrected total energy
-96.9977
eV
Raw total energy
-90.3631
eV

Electronic Structure

Indirect band gap
0.6421
eV
Direct band gap
0.6421
eV
DOS at Fermi level
-0.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

CeS2 K2SiS3

Computed at

2023-01-19 13:52:48.403601

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: agm005151791).

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 agm005151791
data_agm005151791
_cell_length_a     3.89797
_cell_length_b     9.78021
_cell_length_c     13.79778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.49477
_cell_volume       515.46185
_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 0.87746 0.75493 0.83784 1.00000
  K2 K 0.12040 0.24080 0.67773 1.00000
  K3 K 0.12254 0.24507 0.33784 1.00000
  K4 K 0.87960 0.75920 0.17773 1.00000
  Ce1 Ce 0.79597 0.59194 0.53925 1.00000
  Ce2 Ce 0.20403 0.40806 0.03925 1.00000
  Si1 Si 0.56626 0.13253 0.91064 1.00000
  Si2 Si 0.43374 0.86747 0.41064 1.00000
  S1 S 0.33259 0.66519 0.00928 1.00000
  S2 S 0.67669 0.35338 0.88982 1.00000
  S3 S 0.50806 0.01612 0.78751 1.00000
  S4 S 0.30772 0.61545 0.66835 1.00000
  S5 S 0.95144 0.90288 0.50355 1.00000
  S6 S 0.66741 0.33481 0.50928 1.00000
  S7 S 0.32331 0.64662 0.38982 1.00000
  S8 S 0.49194 0.98388 0.28751 1.00000
  S9 S 0.69228 0.38455 0.16835 1.00000
  S10 S 0.04856 0.09712 0.00355 1.00000
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