Ba8Rh3I4Cl
Alexandria ALEXAlex-ID: agm004736619 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
Ba3RhI2 Ba4Rh Ba6Rh2I3Cl Ba2Rh2I
2023-02-03 11:19:27.778808
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736619).
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 agm004736619
data_agm004736619
_cell_length_a 9.30209
_cell_length_b 10.09544
_cell_length_c 9.30404
_cell_angle_alpha 117.45457
_cell_angle_beta 119.99307
_cell_angle_gamma 90.00000
_cell_volume 640.59475
_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 0.24146 0.69690 0.95575 1.00000
Ba2 Ba 0.24141 0.69670 0.48282 1.00000
Ba3 Ba 0.26452 0.29374 0.52904 1.00000
Ba4 Ba 0.71428 0.69690 0.95575 1.00000
Ba5 Ba 0.28572 0.30310 0.04425 1.00000
Ba6 Ba 0.73548 0.70626 0.47096 1.00000
Ba7 Ba 0.75859 0.30330 0.51718 1.00000
Ba8 Ba 0.75854 0.30310 0.04425 1.00000
Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Rh2 Rh 0.50000 0.50000 0.50000 1.00000
Rh3 Rh 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.00000 0.50000 0.00000 1.00000
获取直接链接