Ba6GeI7
Alexandria ALEXAlex-ID: agm024021641 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C7_13_spg146
Ba4GeI4 Ba BaI2
2024-12-05 05:41:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024021641).
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 agm024021641
data_agm024021641
_cell_length_a 9.65195
_cell_length_b 9.65195
_cell_length_c 9.65195
_cell_angle_alpha 62.63939
_cell_angle_beta 62.63939
_cell_angle_gamma 62.63939
_cell_volume 673.17400
_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 0.17402 0.62631 0.96392 1.00000
Ba2 Ba 0.32289 0.12611 0.79883 1.00000
Ba3 Ba 0.12611 0.79883 0.32289 1.00000
Ba4 Ba 0.96392 0.17402 0.62631 1.00000
Ba5 Ba 0.62631 0.96392 0.17402 1.00000
Ba6 Ba 0.79883 0.32289 0.12611 1.00000
Ge1 Ge 0.99668 0.99668 0.99668 1.00000
I1 I 0.03094 0.52577 0.74961 1.00000
I2 I 0.54373 0.31989 0.84154 1.00000
I3 I 0.31989 0.84154 0.54373 1.00000
I4 I 0.34096 0.34096 0.34096 1.00000
I5 I 0.74961 0.03094 0.52577 1.00000
I6 I 0.52577 0.74961 0.03094 1.00000
I7 I 0.84154 0.54373 0.31989 1.00000
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