CaLaGa3S7
Alexandria ALEXAlex-ID: agm005290894 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D7_2_spg35
LaGaS3 Ca(GaS2)2
2023-05-10 05:35:31.479271
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290894).
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 agm005290894
data_agm005290894
_cell_length_a 9.62397
_cell_length_b 6.26354
_cell_length_c 9.69322
_cell_angle_alpha 91.02193
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 584.21504
_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
Ca1 Ca 0.14566 0.45980 0.42060 1.00000
Ca2 Ca 0.64566 0.54020 0.57940 1.00000
La1 La 0.84760 0.50049 0.10187 1.00000
La2 La 0.34760 0.49951 0.89813 1.00000
Ga1 Ga 0.49858 0.00760 0.24234 1.00000
Ga2 Ga 0.99858 0.99240 0.75766 1.00000
Ga3 Ga 0.64851 0.04565 0.89949 1.00000
Ga4 Ga 0.14851 0.95435 0.10051 1.00000
Ga5 Ga 0.35335 0.03605 0.60078 1.00000
Ga6 Ga 0.85335 0.96395 0.39922 1.00000
S1 S 0.35448 0.68163 0.61081 1.00000
S2 S 0.85448 0.31837 0.38919 1.00000
S3 S 0.64214 0.69018 0.89243 1.00000
S4 S 0.14214 0.30982 0.10757 1.00000
S5 S 0.02195 0.79164 0.26984 1.00000
S6 S 0.52195 0.20836 0.73016 1.00000
S7 S 0.66366 0.77305 0.31652 1.00000
S8 S 0.16366 0.22695 0.68348 1.00000
S9 S 0.34944 0.77128 0.14325 1.00000
S10 S 0.84944 0.22872 0.85675 1.00000
S11 S 0.57192 0.25273 0.08593 1.00000
S12 S 0.07192 0.74727 0.91407 1.00000
S13 S 0.40270 0.22389 0.40541 1.00000
S14 S 0.90270 0.77611 0.59459 1.00000
