LiY2GaS5
Alexandria ALEXAlex-ID: agm005152402 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_200_spg36
Y2S3 LiGaS2
2023-01-09 15:22:33.842273
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152402).
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 agm005152402
data_agm005152402
_cell_length_a 3.77101
_cell_length_b 8.58580
_cell_length_c 11.22225
_cell_angle_alpha 90.00057
_cell_angle_beta 90.00000
_cell_angle_gamma 102.68597
_cell_volume 354.47432
_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
Li1 Li 0.78651 0.57302 0.51872 1.00000
Li2 Li 0.21349 0.42698 0.01873 1.00000
Y1 Y 0.86580 0.73160 0.80397 1.00000
Y2 Y 0.12195 0.24390 0.68018 1.00000
Y3 Y 0.13420 0.26839 0.30398 1.00000
Y4 Y 0.87804 0.75609 0.18019 1.00000
Ga1 Ga 0.56636 0.13272 0.95517 1.00000
Ga2 Ga 0.43364 0.86728 0.45518 1.00000
S1 S 0.35777 0.71554 0.99958 1.00000
S2 S 0.68359 0.36717 0.84925 1.00000
S3 S 0.49797 0.99595 0.77964 1.00000
S4 S 0.29165 0.58330 0.66986 1.00000
S5 S 0.95681 0.91362 0.56758 1.00000
S6 S 0.64223 0.28446 0.49958 1.00000
S7 S 0.31641 0.63283 0.34926 1.00000
S8 S 0.50203 0.00405 0.27964 1.00000
S9 S 0.70835 0.41670 0.16987 1.00000
S10 S 0.04320 0.08639 0.06757 1.00000
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