BaGaPS6
Alexandria ALEXAlex-ID: agm005098985 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_591_spg1
BaS18 GaPS4 Ba(GaS2)2 BaPS3
2022-12-18 18:15:00.925820
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098985).
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
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# CIF generated by HEAS from Alexandria entry agm005098985
data_agm005098985
_cell_length_a 5.95149
_cell_length_b 5.81974
_cell_length_c 8.47625
_cell_angle_alpha 81.68536
_cell_angle_beta 93.57836
_cell_angle_gamma 58.63677
_cell_volume 244.73733
_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
Ba1 Ba 0.77552 0.12116 0.96813 1.00000
Ga1 Ga 0.82477 0.58055 0.52815 1.00000
P1 P 0.42714 0.34155 0.36573 1.00000
S1 S 0.13979 0.24988 0.40611 1.00000
S2 S 0.25542 0.12709 0.85968 1.00000
S3 S 0.49910 0.47889 0.56598 1.00000
S4 S 0.95200 0.54197 0.79824 1.00000
S5 S 0.37177 0.59663 0.15935 1.00000
S6 S 0.75425 0.96233 0.34854 1.00000
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