Ba4Sn2Se5S3
Alexandria ALEXAlex-ID: agm008633362 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4D5_1_spg1
Ba2SnSe4 Ba2SnS4
2024-04-24 08:15:30.783761
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008633362).
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 agm008633362
data_agm008633362
_cell_length_a 7.46132
_cell_length_b 7.18056
_cell_length_c 9.03672
_cell_angle_alpha 90.15963
_cell_angle_beta 107.91938
_cell_angle_gamma 91.13173
_cell_volume 460.55950
_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 0.24284 0.26393 0.05648 1.00000
Ba2 Ba 0.75940 0.73511 0.93877 1.00000
Ba3 Ba 0.22291 0.26316 0.55842 1.00000
Ba4 Ba 0.77960 0.73700 0.44695 1.00000
Sn1 Sn 0.76932 0.24513 0.69562 1.00000
Sn2 Sn 0.23280 0.75193 0.30430 1.00000
Se1 Se 0.58432 0.25911 0.88845 1.00000
Se2 Se 0.42010 0.73855 0.11323 1.00000
Se3 Se 0.58973 0.25189 0.40812 1.00000
Se4 Se 0.40927 0.74861 0.59318 1.00000
Se5 Se 0.99751 0.01468 0.24135 1.00000
S1 S 0.99452 0.50453 0.75521 1.00000
S2 S 0.98881 0.99338 0.75437 1.00000
S3 S 0.00887 0.49298 0.24554 1.00000
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