KAc2(BS3)2
Alexandria ALEXAlex-ID: agm004575486 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_329_spg2
AcBS3 KBS2 Ac2S3 K4(BS)9
2022-06-23 07:15:14.116396
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575486).
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 agm004575486
data_agm004575486
_cell_length_a 6.10304
_cell_length_b 6.12737
_cell_length_c 8.39965
_cell_angle_alpha 105.48083
_cell_angle_beta 94.04713
_cell_angle_gamma 65.42207
_cell_volume 274.99377
_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
K1 K 0.50000 0.00000 0.50000 1.00000
Ac1 Ac 0.88209 0.27672 0.82370 1.00000
Ac2 Ac 0.11791 0.72328 0.17630 1.00000
B1 B 0.10050 0.65981 0.74864 1.00000
B2 B 0.89950 0.34019 0.25136 1.00000
S1 S 0.32905 0.40239 0.82388 1.00000
S2 S 0.18715 0.17061 0.12530 1.00000
S3 S 0.13546 0.77043 0.57687 1.00000
S4 S 0.81285 0.82939 0.87470 1.00000
S5 S 0.86454 0.22957 0.42313 1.00000
S6 S 0.67095 0.59761 0.17612 1.00000
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