BaInSn3
Alexandria ALEXAlex-ID: agm005807264 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8118_spg63
BaSn5 BaSn2 In
2023-07-04 08:46:15.100386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807264).
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 agm005807264
data_agm005807264
_cell_length_a 4.63225
_cell_length_b 10.39697
_cell_length_c 7.88659
_cell_angle_alpha 90.00000
_cell_angle_beta 107.07835
_cell_angle_gamma 90.00000
_cell_volume 363.07988
_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 0.87911 0.75000 0.75823 1.00000
Ba2 Ba 0.12089 0.25000 0.24177 1.00000
In1 In 0.56316 0.75000 0.12632 1.00000
In2 In 0.43684 0.25000 0.87368 1.00000
Sn1 Sn 0.68341 0.99831 0.36682 1.00000
Sn2 Sn 0.31659 0.00169 0.63318 1.00000
Sn3 Sn 0.31659 0.49831 0.63318 1.00000
Sn4 Sn 0.68341 0.50169 0.36682 1.00000
Sn5 Sn 0.19333 0.75000 0.38667 1.00000
Sn6 Sn 0.80667 0.25000 0.61333 1.00000
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