PS4Br
Alexandria ALEXAlex-ID: agm005744992 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3412_spg15
S5Br2 PS3Br P2S7
2023-07-31 03:29:06.431642
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005744992).
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 agm005744992
data_agm005744992
_cell_length_a 5.68812
_cell_length_b 4.92321
_cell_length_c 13.30933
_cell_angle_alpha 97.72144
_cell_angle_beta 99.78170
_cell_angle_gamma 103.69636
_cell_volume 350.86638
_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
P1 P 0.25209 0.50209 0.50419 1.00000
P2 P 0.74791 0.49791 0.49581 1.00000
S1 S 0.13953 0.76602 0.93645 1.00000
S2 S 0.79692 0.67043 0.93645 1.00000
S3 S 0.99705 0.68355 0.40847 1.00000
S4 S 0.00295 0.31645 0.59153 1.00000
S5 S 0.58858 0.77508 0.59153 1.00000
S6 S 0.20308 0.32957 0.06355 1.00000
S7 S 0.41142 0.22492 0.40847 1.00000
S8 S 0.86047 0.23398 0.06355 1.00000
Br1 Br 0.35038 0.10038 0.70077 1.00000
Br2 Br 0.64962 0.89962 0.29923 1.00000
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