La3CS2
Alexandria ALEXAlex-ID: agm005757709 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
LaC LaS
2023-08-07 09:11:52.815336
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757709).
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 agm005757709
data_agm005757709
_cell_length_a 7.09630
_cell_length_b 7.09630
_cell_length_c 12.85181
_cell_angle_alpha 100.67071
_cell_angle_beta 100.67071
_cell_angle_gamma 109.22709
_cell_volume 579.00358
_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
La1 La 0.16037 0.68636 0.82268 1.00000
La2 La 0.66231 0.13631 0.82268 1.00000
La3 La 0.08963 0.06363 0.67732 1.00000
La4 La 0.58769 0.61369 0.67732 1.00000
La5 La 0.02725 0.52725 0.50000 1.00000
La6 La 0.47275 0.97275 0.50000 1.00000
La7 La 0.38631 0.41231 0.32268 1.00000
La8 La 0.93637 0.91037 0.32268 1.00000
La9 La 0.86369 0.33769 0.17732 1.00000
La10 La 0.31364 0.83963 0.17732 1.00000
La11 La 0.22275 0.22275 0.00000 1.00000
La12 La 0.77725 0.77725 1.00000 1.00000
C1 C 0.91586 0.91586 0.83171 1.00000
C2 C 0.33414 0.83414 0.66829 1.00000
C3 C 0.16586 0.66586 0.33171 1.00000
C4 C 0.08414 0.08414 0.16829 1.00000
S1 S 0.99805 0.49805 0.99611 1.00000
S2 S 0.41945 0.41945 0.83890 1.00000
S3 S 0.83055 0.33055 0.66110 1.00000
S4 S 0.25195 0.25195 0.50389 1.00000
S5 S 0.74805 0.74805 0.49611 1.00000
S6 S 0.66945 0.16945 0.33890 1.00000
S7 S 0.58055 0.58055 0.16110 1.00000
S8 S 0.50195 0.00195 0.00389 1.00000
