BaNiH6Rh
Alexandria ALEXAlex-ID: agm007019882 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_639_spg5
Ba3(H6Rh)2 NiH4 Ni3H4 Ba(H3Rh)2
2024-03-26 06:06:13.718429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019882).
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 agm007019882
data_agm007019882
_cell_length_a 6.26067
_cell_length_b 6.26067
_cell_length_c 6.26067
_cell_angle_alpha 118.30924
_cell_angle_beta 121.92285
_cell_angle_gamma 89.82771
_cell_volume 172.99781
_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 0.61825 0.86825 0.75000 1.00000
Ba2 Ba 0.38175 0.13175 0.25000 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
H1 H 0.08006 0.83006 0.25000 1.00000
H2 H 0.68314 0.43314 0.25000 1.00000
H3 H 0.66581 0.43116 0.85221 1.00000
H4 H 0.07895 0.81360 0.64779 1.00000
H5 H 0.07895 0.43116 0.26535 1.00000
H6 H 0.66581 0.81360 0.23465 1.00000
H7 H 0.91994 0.16994 0.75000 1.00000
H8 H 0.31686 0.56686 0.75000 1.00000
H9 H 0.33419 0.56884 0.14779 1.00000
H10 H 0.92105 0.18640 0.35221 1.00000
H11 H 0.92105 0.56884 0.73465 1.00000
H12 H 0.33419 0.18640 0.76535 1.00000
Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Rh2 Rh 0.00000 0.50000 0.00000 1.00000
获取直接链接