Ba3S2I
Alexandria ALEXAlex-ID: agm005754547 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1005_spg63
Ba2SI BaS
2023-08-25 03:22:24.230972
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754547).
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 agm005754547
data_agm005754547
_cell_length_a 4.92120
_cell_length_b 8.31978
_cell_length_c 12.69049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.20269
_cell_volume 496.34613
_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 0.62334 0.24669 0.05437 1.00000
Ba2 Ba 0.07388 0.14775 0.75000 1.00000
Ba3 Ba 0.62334 0.24669 0.44563 1.00000
Ba4 Ba 0.92612 0.85225 0.25000 1.00000
Ba5 Ba 0.37666 0.75331 0.94563 1.00000
Ba6 Ba 0.37666 0.75331 0.55437 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.52720 0.05440 0.25000 1.00000
S4 S 0.47280 0.94560 0.75000 1.00000
I1 I 0.25242 0.50485 0.25000 1.00000
I2 I 0.74758 0.49515 0.75000 1.00000
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