P(S3F)2
Alexandria ALEXAlex-ID: agm005669000 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2332_spg14
PS9 PF5 S5F
2023-07-12 13:30:26.107079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669000).
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 agm005669000
data_agm005669000
_cell_length_a 4.97981
_cell_length_b 30.79778
_cell_length_c 5.17296
_cell_angle_alpha 41.12533
_cell_angle_beta 90.00370
_cell_angle_gamma 90.00247
_cell_volume 521.79994
_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 0.50000 0.50000 0.00000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
S1 S 0.91502 0.30740 0.52508 1.00000
S2 S 0.16960 0.25880 0.49157 1.00000
S3 S 0.97810 0.09393 0.97266 1.00000
S4 S 0.47812 0.40607 0.52735 1.00000
S5 S 0.66962 0.24120 0.00841 1.00000
S6 S 0.41499 0.19260 0.97494 1.00000
S7 S 0.08498 0.69260 0.47492 1.00000
S8 S 0.83040 0.74120 0.50843 1.00000
S9 S 0.02190 0.90607 0.02734 1.00000
S10 S 0.52188 0.59393 0.47265 1.00000
S11 S 0.33038 0.75880 0.99159 1.00000
S12 S 0.58501 0.80740 0.02506 1.00000
F1 F 0.76710 0.98047 0.36461 1.00000
F2 F 0.26712 0.51953 0.13538 1.00000
F3 F 0.73288 0.48047 0.86462 1.00000
F4 F 0.23290 0.01953 0.63539 1.00000
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