AcBS3
Alexandria ALEXAlex-ID: agm005752631 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5146_spg14
AcBS3
2023-07-02 22:45:24.926946
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752631).
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 agm005752631
data_agm005752631
_cell_length_a 6.22923
_cell_length_b 8.03764
_cell_length_c 9.23749
_cell_angle_alpha 89.99999
_cell_angle_beta 91.43378
_cell_angle_gamma 90.00000
_cell_volume 462.36074
_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
Ac1 Ac 0.93134 0.61472 0.25512 1.00000
Ac2 Ac 0.56866 0.11472 0.24488 1.00000
Ac3 Ac 0.06866 0.38528 0.74488 1.00000
Ac4 Ac 0.43134 0.88528 0.75512 1.00000
B1 B 0.40568 0.65784 0.08991 1.00000
B2 B 0.09432 0.15784 0.41009 1.00000
B3 B 0.59432 0.34216 0.91009 1.00000
B4 B 0.90568 0.84216 0.58991 1.00000
S1 S 0.12840 0.69700 0.55819 1.00000
S2 S 0.37160 0.19700 0.94181 1.00000
S3 S 0.87160 0.30300 0.44181 1.00000
S4 S 0.62840 0.80300 0.05819 1.00000
S5 S 0.91679 0.98459 0.74195 1.00000
S6 S 0.58321 0.48459 0.75805 1.00000
S7 S 0.08321 0.01541 0.25805 1.00000
S8 S 0.41679 0.51541 0.24195 1.00000
S9 S 0.66896 0.81896 0.47099 1.00000
S10 S 0.83104 0.31896 0.02901 1.00000
S11 S 0.33104 0.18104 0.52901 1.00000
S12 S 0.16896 0.68104 0.97099 1.00000
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