CaBS
Alexandria ALEXAlex-ID: agm002017358 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_3455_spg8
B CaS
2021-09-28 10:10:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002017358).
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
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# CIF generated by HEAS from Alexandria entry agm002017358
data_agm002017358
_cell_length_a 8.00115
_cell_length_b 3.45614
_cell_length_c 10.12186
_cell_angle_alpha 90.00000
_cell_angle_beta 128.27549
_cell_angle_gamma 90.00000
_cell_volume 219.73391
_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
Ca1 Ca 0.16822 0.00000 0.31771 1.00000
Ca2 Ca 0.16822 0.50000 0.81771 1.00000
Ca3 Ca 0.60233 0.00000 0.81869 1.00000
Ca4 Ca 0.60233 0.50000 0.31869 1.00000
B1 B 0.53414 0.00000 0.06428 1.00000
B2 B 0.53414 0.50000 0.56428 1.00000
B3 B 0.61860 0.00000 0.56579 1.00000
B4 B 0.61860 0.50000 0.06579 1.00000
S1 S 0.86615 0.00000 0.57328 1.00000
S2 S 0.86615 0.50000 0.07328 1.00000
S3 S 0.28864 0.00000 0.07412 1.00000
S4 S 0.28864 0.50000 0.57412 1.00000
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