K4B2S5
Alexandria ALEXAlex-ID: agm005656985 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_670_spg8
KBS2 K3BS3
2023-06-21 10:27:17.426763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656985).
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 agm005656985
data_agm005656985
_cell_length_a 6.48849
_cell_length_b 6.48849
_cell_length_c 8.48001
_cell_angle_alpha 77.57320
_cell_angle_beta 77.57318
_cell_angle_gamma 69.07953
_cell_volume 321.89677
_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 0.90775 0.90775 0.12309 1.00000
K2 K 0.08578 0.08578 0.50589 1.00000
K3 K 0.34062 0.34062 0.09097 1.00000
K4 K 0.69512 0.69512 0.83134 1.00000
B1 B 0.43395 0.43395 0.67455 1.00000
B2 B 0.55359 0.55359 0.29360 1.00000
S1 S 0.22986 0.66391 0.76825 1.00000
S2 S 0.83235 0.40412 0.20444 1.00000
S3 S 0.40412 0.83235 0.20444 1.00000
S4 S 0.66391 0.22986 0.76825 1.00000
S5 S 0.39600 0.39600 0.46394 1.00000
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