La2SiS5
Alexandria ALEXAlex-ID: agm006014102 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_317_spg62
La4(SiS4)3 La2S3
2023-09-11 08:32:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014102).
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 agm006014102
data_agm006014102
_cell_length_a 4.82646
_cell_length_b 12.62733
_cell_length_c 13.46615
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99957
_cell_volume 820.69919
_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 0.25000 0.64131 0.04137 1.00000
La2 La 0.75000 0.35869 0.95863 1.00000
La3 La 0.75000 0.85869 0.54137 1.00000
La4 La 0.25000 0.14131 0.45863 1.00000
La5 La 0.25000 0.10519 0.77903 1.00000
La6 La 0.75000 0.89481 0.22097 1.00000
La7 La 0.75000 0.39481 0.27903 1.00000
La8 La 0.25000 0.60519 0.72097 1.00000
Si1 Si 0.75000 0.82748 0.87038 1.00000
Si2 Si 0.24999 0.17252 0.12962 1.00000
Si3 Si 0.24999 0.67252 0.37038 1.00000
Si4 Si 0.75001 0.32748 0.62962 1.00000
S1 S 0.25000 0.78023 0.86707 1.00000
S2 S 0.75000 0.21977 0.13293 1.00000
S3 S 0.75001 0.71977 0.36707 1.00000
S4 S 0.24999 0.28023 0.63293 1.00000
S5 S 0.25000 0.50697 0.35217 1.00000
S6 S 0.75000 0.49303 0.64783 1.00000
S7 S 0.75000 0.99303 0.85217 1.00000
S8 S 0.25000 0.00697 0.14783 1.00000
S9 S 0.25000 0.72533 0.52353 1.00000
S10 S 0.75000 0.27467 0.47647 1.00000
S11 S 0.75000 0.77467 0.02353 1.00000
S12 S 0.25000 0.22533 0.97647 1.00000
S13 S 0.75000 0.73558 0.73201 1.00000
S14 S 0.25000 0.26442 0.26799 1.00000
S15 S 0.25000 0.76442 0.23201 1.00000
S16 S 0.75000 0.23558 0.76799 1.00000
S17 S 0.25000 0.98114 0.60598 1.00000
S18 S 0.75000 0.01886 0.39402 1.00000
S19 S 0.75000 0.51886 0.10598 1.00000
S20 S 0.25000 0.48114 0.89402 1.00000
