Ba3RhCl3
Alexandria ALEXAlex-ID: agm005922012 · 空间群: I4_132 (#214)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_79_spg214
Ba3Rh Ba2Rh2Cl BaCl2
2023-08-04 20:17:11.407770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005922012).
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 agm005922012
data_agm005922012
_cell_length_a 11.13877
_cell_length_b 11.13877
_cell_length_c 11.13877
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1063.87244
_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 0.99028 0.49514 0.24514 1.00000
Ba2 Ba 0.50486 0.00972 0.25486 1.00000
Ba3 Ba 0.25000 0.00486 0.49514 1.00000
Ba4 Ba 0.99514 0.75000 0.00486 1.00000
Ba5 Ba 0.99514 0.24514 0.49028 1.00000
Ba6 Ba 0.75486 0.00486 0.00972 1.00000
Ba7 Ba 0.74514 0.49028 0.49514 1.00000
Ba8 Ba 0.75486 0.75000 0.24514 1.00000
Ba9 Ba 0.50972 0.25486 0.00486 1.00000
Ba10 Ba 0.25000 0.24514 0.25486 1.00000
Ba11 Ba 0.74514 0.25486 0.75000 1.00000
Ba12 Ba 0.50486 0.49514 0.75000 1.00000
Rh1 Rh 0.75000 0.50000 0.00000 1.00000
Rh2 Rh 0.50000 0.25000 0.50000 1.00000
Rh3 Rh 0.75000 0.25000 0.25000 1.00000
Rh4 Rh 0.00000 0.00000 0.25000 1.00000
Cl1 Cl 0.25631 0.00631 0.01263 1.00000
Cl2 Cl 0.75000 0.74369 0.75631 1.00000
Cl3 Cl 0.51263 0.75631 0.00631 1.00000
Cl4 Cl 0.99369 0.25000 0.00631 1.00000
Cl5 Cl 0.24369 0.75631 0.25000 1.00000
Cl6 Cl 0.50631 0.49369 0.25000 1.00000
Cl7 Cl 0.25631 0.25000 0.74369 1.00000
Cl8 Cl 0.24369 0.48737 0.49369 1.00000
Cl9 Cl 0.75000 0.00631 0.49369 1.00000
Cl10 Cl 0.98737 0.49369 0.74369 1.00000
Cl11 Cl 0.99369 0.74369 0.48737 1.00000
Cl12 Cl 0.50631 0.01263 0.75631 1.00000
