Ba(BCl4)2
Alexandria ALEXAlex-ID: agm005855596 · 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
AB2C8_311_spg12
BCl3 BaCl2
2023-09-24 17:38:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005855596).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005855596
data_agm005855596
_cell_length_a 7.14699
_cell_length_b 7.11043
_cell_length_c 7.36456
_cell_angle_alpha 107.35228
_cell_angle_beta 90.00001
_cell_angle_gamma 120.17022
_cell_volume 303.69276
_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 0.00000 0.00000 0.00000 1.00000
B1 B 0.20080 0.40159 0.69350 1.00000
B2 B 0.79920 0.59841 0.30650 1.00000
Cl1 Cl 0.65560 0.73531 0.24528 1.00000
Cl2 Cl 0.92029 0.26469 0.75472 1.00000
Cl3 Cl 0.18311 0.36622 0.43111 1.00000
Cl4 Cl 0.81689 0.63378 0.56889 1.00000
Cl5 Cl 0.07971 0.73531 0.24528 1.00000
Cl6 Cl 0.34440 0.26469 0.75472 1.00000
Cl7 Cl 0.35985 0.71969 0.83150 1.00000
Cl8 Cl 0.64015 0.28031 0.16850 1.00000
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