BaSn2SO2
Alexandria ALEXAlex-ID: agm004746292 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_385_spg11
SnO BaS
2022-07-11 14:02:08.472725
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004746292).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004746292
data_agm004746292
_cell_length_a 6.10570
_cell_length_b 7.43581
_cell_length_c 9.86193
_cell_angle_alpha 133.83915
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 322.94897
_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 0.75000 0.32459 0.73213 1.00000
Ba2 Ba 0.25000 0.67541 0.26787 1.00000
Sn1 Sn 0.50386 0.17276 0.27352 1.00000
Sn2 Sn 0.99614 0.17276 0.27352 1.00000
Sn3 Sn 0.00386 0.82724 0.72648 1.00000
Sn4 Sn 0.49614 0.82724 0.72648 1.00000
S1 S 0.25000 0.20935 0.82206 1.00000
S2 S 0.75000 0.79065 0.17794 1.00000
O1 O 0.25000 0.10632 0.37930 1.00000
O2 O 0.25000 0.61732 0.50283 1.00000
O3 O 0.75000 0.89368 0.62070 1.00000
O4 O 0.75000 0.38268 0.49717 1.00000
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