RbHf6CCl14
Alexandria ALEXAlex-ID: agm022308799 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D14_0_spg64
Hf6CCl14 Rb4Hf6CCl18 Hf2CCl2 HfCl
2024-12-21 11:29:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022308799).
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 agm022308799
data_agm022308799
_cell_length_a 9.63967
_cell_length_b 9.63967
_cell_length_c 11.60266
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 94.40556
_cell_volume 1074.97231
_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 0.50000 0.50000 0.50000 1.00000
Rb2 Rb 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.36122 0.36122 0.10291 1.00000
Hf2 Hf 0.63878 0.63878 0.89709 1.00000
Hf3 Hf 0.13878 0.13878 0.60291 1.00000
Hf4 Hf 0.86122 0.86122 0.39709 1.00000
Hf5 Hf 0.95296 0.17900 0.38536 1.00000
Hf6 Hf 0.04704 0.82100 0.61464 1.00000
Hf7 Hf 0.54704 0.32100 0.88536 1.00000
Hf8 Hf 0.67900 0.45296 0.11464 1.00000
Hf9 Hf 0.45296 0.67900 0.11464 1.00000
Hf10 Hf 0.32100 0.54704 0.88536 1.00000
Hf11 Hf 0.82100 0.04704 0.61464 1.00000
Hf12 Hf 0.17900 0.95296 0.38536 1.00000
C1 C 0.00000 0.00000 0.50000 1.00000
C2 C 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.11183 0.35855 0.49144 1.00000
Cl2 Cl 0.88817 0.64145 0.50856 1.00000
Cl3 Cl 0.38817 0.14145 0.99144 1.00000
Cl4 Cl 0.85855 0.61183 0.00856 1.00000
Cl5 Cl 0.61183 0.85855 0.00856 1.00000
Cl6 Cl 0.14145 0.38817 0.99144 1.00000
Cl7 Cl 0.64145 0.88817 0.50856 1.00000
Cl8 Cl 0.35855 0.11183 0.49144 1.00000
Cl9 Cl 0.74972 0.25028 0.50000 1.00000
Cl10 Cl 0.25028 0.74972 0.50000 1.00000
Cl11 Cl 0.75028 0.24972 0.00000 1.00000
Cl12 Cl 0.24972 0.75028 0.00000 1.00000
Cl13 Cl 0.89151 0.39151 0.25000 1.00000
Cl14 Cl 0.10849 0.60849 0.75000 1.00000
Cl15 Cl 0.60849 0.10849 0.75000 1.00000
Cl16 Cl 0.39151 0.89151 0.25000 1.00000
Cl17 Cl 0.15400 0.15400 0.23998 1.00000
Cl18 Cl 0.84600 0.84600 0.76002 1.00000
Cl19 Cl 0.34600 0.34600 0.73998 1.00000
Cl20 Cl 0.65400 0.65400 0.26002 1.00000
Cl21 Cl 0.28972 0.53537 0.24803 1.00000
Cl22 Cl 0.71028 0.46463 0.75197 1.00000
Cl23 Cl 0.21028 0.96463 0.74803 1.00000
Cl24 Cl 0.03537 0.78972 0.25197 1.00000
Cl25 Cl 0.78972 0.03537 0.25197 1.00000
Cl26 Cl 0.96463 0.21028 0.74803 1.00000
Cl27 Cl 0.46463 0.71028 0.75197 1.00000
Cl28 Cl 0.53537 0.28972 0.24803 1.00000
