RbMn(H2Au)3
Alexandria ALEXAlex-ID: agm071296591 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_159_spg212
RbH6Au MnAu2
2024-08-06 21:45:22.318783
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071296591).
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 agm071296591
data_agm071296591
_cell_length_a 8.51212
_cell_length_b 8.51212
_cell_length_c 8.51212
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 616.75546
_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
Rb1 Rb 0.62500 0.62500 0.62500 1.00000
Rb2 Rb 0.87500 0.37500 0.12500 1.00000
Rb3 Rb 0.37500 0.12500 0.87500 1.00000
Rb4 Rb 0.12500 0.87500 0.37500 1.00000
Mn1 Mn 0.12500 0.12500 0.12500 1.00000
Mn2 Mn 0.37500 0.87500 0.62500 1.00000
Mn3 Mn 0.87500 0.62500 0.37500 1.00000
Mn4 Mn 0.62500 0.37500 0.87500 1.00000
H1 H 0.56164 0.30702 0.69941 1.00000
H2 H 0.93836 0.69298 0.19941 1.00000
H3 H 0.43836 0.80702 0.80059 1.00000
H4 H 0.06164 0.19298 0.30059 1.00000
H5 H 0.69941 0.56164 0.30702 1.00000
H6 H 0.19941 0.93836 0.69298 1.00000
H7 H 0.80059 0.43836 0.80702 1.00000
H8 H 0.30059 0.06164 0.19298 1.00000
H9 H 0.30702 0.69941 0.56164 1.00000
H10 H 0.69298 0.19941 0.93836 1.00000
H11 H 0.80702 0.80059 0.43836 1.00000
H12 H 0.19298 0.30059 0.06164 1.00000
H13 H 0.55702 0.31164 0.05059 1.00000
H14 H 0.94298 0.68836 0.55059 1.00000
H15 H 0.05702 0.18836 0.94941 1.00000
H16 H 0.44298 0.81164 0.44941 1.00000
H17 H 0.81164 0.44941 0.44298 1.00000
H18 H 0.18836 0.94941 0.05702 1.00000
H19 H 0.68836 0.55059 0.94298 1.00000
H20 H 0.31164 0.05059 0.55702 1.00000
H21 H 0.94941 0.05702 0.18836 1.00000
H22 H 0.44941 0.44298 0.81164 1.00000
H23 H 0.05059 0.55702 0.31164 1.00000
H24 H 0.55059 0.94298 0.68836 1.00000
Au1 Au 0.12500 0.60028 0.64972 1.00000
Au2 Au 0.37500 0.39972 0.14972 1.00000
Au3 Au 0.87500 0.10028 0.85028 1.00000
Au4 Au 0.62500 0.89972 0.35028 1.00000
Au5 Au 0.64972 0.12500 0.60028 1.00000
Au6 Au 0.14972 0.37500 0.39972 1.00000
Au7 Au 0.85028 0.87500 0.10028 1.00000
Au8 Au 0.35028 0.62500 0.89972 1.00000
Au9 Au 0.60028 0.64972 0.12500 1.00000
Au10 Au 0.39972 0.14972 0.37500 1.00000
Au11 Au 0.10028 0.85028 0.87500 1.00000
Au12 Au 0.89972 0.35028 0.62500 1.00000
