Ba6Se2SCl3
Alexandria ALEXAlex-ID: agm004635693 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Ba6Se5Cl Ba6S5Cl BaCl2 Ba
2022-06-30 05:34:03.183713
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635693).
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 agm004635693
data_agm004635693
_cell_length_a 7.99190
_cell_length_b 7.99190
_cell_length_c 7.95473
_cell_angle_alpha 99.62539
_cell_angle_beta 99.62539
_cell_angle_gamma 119.96339
_cell_volume 414.85330
_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 0.92127 0.59588 0.76350 1.00000
Ba2 Ba 0.75384 0.75384 0.23737 1.00000
Ba3 Ba 0.07873 0.40412 0.23650 1.00000
Ba4 Ba 0.59588 0.92127 0.76350 1.00000
Ba5 Ba 0.24616 0.24616 0.76263 1.00000
Ba6 Ba 0.40412 0.07873 0.23650 1.00000
Se1 Se 0.33349 0.66651 0.00000 1.00000
Se2 Se 0.66651 0.33349 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.17022 0.82978 0.50000 1.00000
Cl2 Cl 0.82978 0.17022 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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