K2CeGeS5
Alexandria ALEXAlex-ID: agm005149458 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
CeS2 K2GeS3
2023-01-19 13:53:03.315361
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149458).
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
@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…
# 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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