Mn6Mo6C
Alexandria ALEXAlex-ID: agm024127630 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C6_21_spg227
Mn2Mo Mo2C Mo
2024-12-30 23:40:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024127630).
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 agm024127630
data_agm024127630
_cell_length_a 7.76849
_cell_length_b 7.76849
_cell_length_c 7.76849
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 331.50897
_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
Mn1 Mn 0.32922 0.32922 0.32922 1.00000
Mn2 Mn 0.92078 0.92078 0.92078 1.00000
Mn3 Mn 0.92078 0.23766 0.92078 1.00000
Mn4 Mn 0.23766 0.92078 0.92078 1.00000
Mn5 Mn 0.32922 0.32922 0.01234 1.00000
Mn6 Mn 0.01234 0.32922 0.32922 1.00000
Mn7 Mn 0.92078 0.92078 0.23766 1.00000
Mn8 Mn 0.12500 0.12500 0.62500 1.00000
Mn9 Mn 0.32922 0.01234 0.32922 1.00000
Mn10 Mn 0.12500 0.12500 0.12500 1.00000
Mn11 Mn 0.12500 0.62500 0.12500 1.00000
Mn12 Mn 0.62500 0.12500 0.12500 1.00000
Mo1 Mo 0.94516 0.94516 0.55484 1.00000
Mo2 Mo 0.94516 0.55484 0.55484 1.00000
Mo3 Mo 0.69516 0.30484 0.69516 1.00000
Mo4 Mo 0.30484 0.30484 0.69516 1.00000
Mo5 Mo 0.69516 0.69516 0.30484 1.00000
Mo6 Mo 0.55484 0.55484 0.94516 1.00000
Mo7 Mo 0.30484 0.69516 0.30484 1.00000
Mo8 Mo 0.94516 0.55484 0.94516 1.00000
Mo9 Mo 0.69516 0.30484 0.30484 1.00000
Mo10 Mo 0.55484 0.94516 0.55484 1.00000
Mo11 Mo 0.55484 0.94516 0.94516 1.00000
Mo12 Mo 0.30484 0.69516 0.69516 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
C2 C 0.75000 0.75000 0.75000 1.00000
