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K2CeGeS5

Alexandria ALEX

Alex-ID: agm005149458 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CeGeS5
Alex-ID
agm005149458
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
522.85
ų
Cell a
3.9806
Å
Cell b
9.7720
Å
Cell c
13.7291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeGeS5
K
4.00 · 22.2%
Ce
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-1.4997
eV/atom
Corrected total energy
-93.7812
eV
Raw total energy
-87.1466
eV

Electronic Structure

Indirect band gap
0.4157
eV
Direct band gap
0.4157
eV
DOS at Fermi level
0.4477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CeS2 K2GeS3

Computed at

2023-01-19 13:53:03.315361

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: agm005149458).

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 agm005149458
data_agm005149458
_cell_length_a     3.98061
_cell_length_b     9.77197
_cell_length_c     13.72911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.75194
_cell_volume       522.84610
_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 0.87501 0.75001 0.83457 1.00000
  K2 K 0.11822 0.23644 0.67558 1.00000
  K3 K 0.12499 0.24999 0.33457 1.00000
  K4 K 0.88178 0.76356 0.17558 1.00000
  Ce1 Ce 0.79354 0.58708 0.53785 1.00000
  Ce2 Ce 0.20646 0.41292 0.03785 1.00000
  Ge1 Ge 0.56457 0.12914 0.91454 1.00000
  Ge2 Ge 0.43543 0.87086 0.41454 1.00000
  S1 S 0.33533 0.67066 0.00778 1.00000
  S2 S 0.68052 0.36104 0.89011 1.00000
  S3 S 0.50471 0.00942 0.78402 1.00000
  S4 S 0.30508 0.61016 0.66520 1.00000
  S5 S 0.95129 0.90258 0.51431 1.00000
  S6 S 0.66467 0.32934 0.50778 1.00000
  S7 S 0.31948 0.63896 0.39011 1.00000
  S8 S 0.49529 0.99058 0.28402 1.00000
  S9 S 0.69492 0.38984 0.16520 1.00000
  S10 S 0.04871 0.09742 0.01431 1.00000
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