Ba2YSnSe5
Alexandria ALEXAlex-ID: agm005152199 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
Ba6Sn6Se13 Ba(YSe2)2 Ba2SnSe4 BaSe
2023-01-25 23:54:54.699226
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152199).
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 agm005152199
data_agm005152199
_cell_length_a 4.48357
_cell_length_b 9.67473
_cell_length_c 13.37761
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.39808
_cell_volume 564.49147
_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 0.86537 0.73074 0.81187 1.00000
Ba2 Ba 0.11465 0.22930 0.68174 1.00000
Ba3 Ba 0.13463 0.26926 0.31187 1.00000
Ba4 Ba 0.88535 0.77070 0.18174 1.00000
Y1 Y 0.78806 0.57612 0.52022 1.00000
Y2 Y 0.21194 0.42388 0.02022 1.00000
Sn1 Sn 0.54582 0.09165 0.94940 1.00000
Sn2 Sn 0.45418 0.90835 0.44940 1.00000
Se1 Se 0.35916 0.71833 0.99986 1.00000
Se2 Se 0.68367 0.36733 0.87552 1.00000
Se3 Se 0.49393 0.98786 0.76627 1.00000
Se4 Se 0.28738 0.57475 0.65797 1.00000
Se5 Se 0.94660 0.89320 0.56112 1.00000
Se6 Se 0.64084 0.28167 0.49986 1.00000
Se7 Se 0.31633 0.63267 0.37552 1.00000
Se8 Se 0.50607 0.01214 0.26627 1.00000
Se9 Se 0.71262 0.42525 0.15797 1.00000
Se10 Se 0.05340 0.10680 0.06112 1.00000
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