B2S6F
Alexandria ALEXAlex-ID: agm005652173 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1815_spg15
BS2F3 BS4 BS2
2023-07-06 21:50:19.313690
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652173).
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 agm005652173
data_agm005652173
_cell_length_a 9.54943
_cell_length_b 9.54944
_cell_length_c 13.89375
_cell_angle_alpha 109.98139
_cell_angle_beta 109.98132
_cell_angle_gamma 132.95208
_cell_volume 479.19539
_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
B1 B 0.47887 0.23182 0.27189 1.00000
B2 B 0.76818 0.52113 0.22811 1.00000
B3 B 0.52113 0.76818 0.72811 1.00000
B4 B 0.23182 0.47887 0.77189 1.00000
S1 S 0.29264 0.52398 0.51626 1.00000
S2 S 0.47602 0.70736 0.98374 1.00000
S3 S 0.70736 0.47602 0.48374 1.00000
S4 S 0.52398 0.29264 0.01626 1.00000
S5 S 0.90896 0.59656 0.85620 1.00000
S6 S 0.40344 0.09104 0.64380 1.00000
S7 S 0.09104 0.40344 0.14380 1.00000
S8 S 0.59656 0.90896 0.35620 1.00000
S9 S 0.02606 0.86114 0.05407 1.00000
S10 S 0.13886 0.97394 0.44593 1.00000
S11 S 0.97394 0.13886 0.94593 1.00000
S12 S 0.86114 0.02606 0.55407 1.00000
F1 F 0.66768 0.33232 0.25000 1.00000
F2 F 0.33232 0.66768 0.75000 1.00000
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