Ba3PCl2
Alexandria ALEXAlex-ID: agm005657060 · 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
AB2C3_5_spg15
Ba2PCl Ba BaCl2
2023-08-24 08:45:48.322146
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657060).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005657060
data_agm005657060
_cell_length_a 7.99108
_cell_length_b 7.99110
_cell_length_c 7.98226
_cell_angle_alpha 99.61902
_cell_angle_beta 99.61914
_cell_angle_gamma 119.89624
_cell_volume 416.57249
_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 0.60296 0.93631 0.76697 1.00000
Ba2 Ba 0.06369 0.39703 0.23302 1.00000
Ba3 Ba 0.90780 0.58845 0.76625 1.00000
Ba4 Ba 0.25510 0.24114 0.76625 1.00000
Ba5 Ba 0.41156 0.09221 0.23375 1.00000
Ba6 Ba 0.75886 0.74490 0.23375 1.00000
P1 P 0.00029 0.99971 1.00000 1.00000
P2 P 0.66637 0.33363 1.00000 1.00000
Cl1 Cl 0.83336 0.16663 0.50000 1.00000
Cl2 Cl 0.33333 0.66667 0.00000 1.00000
Cl3 Cl 0.16758 0.83242 0.50000 1.00000
Cl4 Cl 0.49912 0.50088 0.50000 1.00000
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