BaS3
Alexandria ALEXAlex-ID: agm005255606 · Space group: P2_12_12 (#18)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_1072_spg18
BaS3
2023-05-07 10:46:45.657537
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255606).
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 agm005255606
data_agm005255606
_cell_length_a 5.10269
_cell_length_b 8.61132
_cell_length_c 10.12850
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 445.05581
_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
Ba1 Ba 0.01004 0.50000 0.00000 1.00000
Ba2 Ba 0.98996 0.00000 0.50000 1.00000
Ba3 Ba 0.02882 0.00000 0.00000 1.00000
Ba4 Ba 0.97118 0.50000 0.50000 1.00000
S1 S 0.46739 0.24621 0.49278 1.00000
S2 S 0.40689 0.18881 0.29333 1.00000
S3 S 0.53261 0.25379 0.99278 1.00000
S4 S 0.40689 0.81119 0.70667 1.00000
S5 S 0.59311 0.68881 0.20667 1.00000
S6 S 0.98293 0.75020 0.24833 1.00000
S7 S 0.01707 0.25020 0.25167 1.00000
S8 S 0.98293 0.24980 0.75167 1.00000
S9 S 0.53261 0.74621 0.00722 1.00000
S10 S 0.01707 0.74980 0.74833 1.00000
S11 S 0.46739 0.75379 0.50722 1.00000
S12 S 0.59311 0.31119 0.79333 1.00000
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