Mo6CCl18
Alexandria ALEXAlex-ID: agm008292202 · 空间群: P-62c (#190)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C18_5_spg190
MoCl4 C MoCl2
2024-09-14 18:52:04.190031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008292202).
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 agm008292202
data_agm008292202
_cell_length_a 9.46001
_cell_length_b 9.46001
_cell_length_c 18.48619
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1432.71898
_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
Mo1 Mo 0.50624 0.15556 0.82909 1.00000
Mo2 Mo 0.84444 0.35069 0.82909 1.00000
Mo3 Mo 0.64931 0.49376 0.82909 1.00000
Mo4 Mo 0.49376 0.64931 0.17091 1.00000
Mo5 Mo 0.64931 0.49376 0.67091 1.00000
Mo6 Mo 0.50624 0.15556 0.67091 1.00000
Mo7 Mo 0.84444 0.35069 0.67091 1.00000
Mo8 Mo 0.15556 0.50624 0.32909 1.00000
Mo9 Mo 0.35069 0.84444 0.32909 1.00000
Mo10 Mo 0.35069 0.84444 0.17091 1.00000
Mo11 Mo 0.15556 0.50624 0.17091 1.00000
Mo12 Mo 0.49376 0.64931 0.32909 1.00000
C1 C 0.66667 0.33333 0.75000 1.00000
C2 C 0.33333 0.66667 0.25000 1.00000
Cl1 Cl 0.68754 0.13928 0.91448 1.00000
Cl2 Cl 0.86072 0.54826 0.91448 1.00000
Cl3 Cl 0.45174 0.31246 0.91448 1.00000
Cl4 Cl 0.31246 0.45174 0.08552 1.00000
Cl5 Cl 0.45174 0.31246 0.58552 1.00000
Cl6 Cl 0.68754 0.13928 0.58552 1.00000
Cl7 Cl 0.86072 0.54826 0.58552 1.00000
Cl8 Cl 0.13928 0.68754 0.41448 1.00000
Cl9 Cl 0.54826 0.86072 0.41448 1.00000
Cl10 Cl 0.54826 0.86072 0.08552 1.00000
Cl11 Cl 0.48454 0.43932 0.25000 1.00000
Cl12 Cl 0.95478 0.51546 0.25000 1.00000
Cl13 Cl 0.56068 0.04522 0.25000 1.00000
Cl14 Cl 0.04522 0.56068 0.75000 1.00000
Cl15 Cl 0.51546 0.95478 0.75000 1.00000
Cl16 Cl 0.43932 0.48454 0.75000 1.00000
Cl17 Cl 0.71388 0.83767 0.25000 1.00000
Cl18 Cl 0.12379 0.28612 0.25000 1.00000
Cl19 Cl 0.16233 0.87621 0.25000 1.00000
Cl20 Cl 0.87621 0.16233 0.75000 1.00000
Cl21 Cl 0.28612 0.12379 0.75000 1.00000
Cl22 Cl 0.83767 0.71388 0.75000 1.00000
Cl23 Cl 0.70516 0.62695 0.38996 1.00000
Cl24 Cl 0.92179 0.29484 0.11004 1.00000
Cl25 Cl 0.37305 0.07821 0.11004 1.00000
Cl26 Cl 0.37305 0.07821 0.38996 1.00000
Cl27 Cl 0.92179 0.29484 0.38996 1.00000
Cl28 Cl 0.07821 0.37305 0.61004 1.00000
Cl29 Cl 0.29484 0.92179 0.61004 1.00000
Cl30 Cl 0.62695 0.70516 0.61004 1.00000
Cl31 Cl 0.70516 0.62695 0.11004 1.00000
Cl32 Cl 0.62695 0.70516 0.88996 1.00000
Cl33 Cl 0.07821 0.37305 0.88996 1.00000
Cl34 Cl 0.29484 0.92179 0.88996 1.00000
Cl35 Cl 0.31246 0.45174 0.41448 1.00000
Cl36 Cl 0.13928 0.68754 0.08552 1.00000
