B4MoC12
Alexandria ALEXAlex-ID: agm071336738 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_286_spg141
B2Mo C B4C
2024-08-05 11:14:57.433412
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336738).
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 agm071336738
data_agm071336738
_cell_length_a 10.10256
_cell_length_b 10.10256
_cell_length_c 10.10256
_cell_angle_alpha 150.26502
_cell_angle_beta 150.26502
_cell_angle_gamma 42.55252
_cell_volume 253.02104
_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
B1 B 0.37500 0.82498 0.94998 1.00000
B2 B 0.37500 0.42502 0.55002 1.00000
B3 B 0.87500 0.42502 0.05002 1.00000
B4 B 0.87500 0.82498 0.44998 1.00000
B5 B 0.17502 0.62500 0.05002 1.00000
B6 B 0.57498 0.62500 0.44998 1.00000
B7 B 0.57498 0.12500 0.94998 1.00000
B8 B 0.17502 0.12500 0.55002 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.75000 0.25000 0.50000 1.00000
C1 C 0.50434 0.71711 0.21277 1.00000
C2 C 0.24566 0.53289 0.28723 1.00000
C3 C 0.50434 0.29157 0.78723 1.00000
C4 C 0.24566 0.95843 0.71277 1.00000
C5 C 0.04157 0.75434 0.28723 1.00000
C6 C 0.70843 0.49566 0.21277 1.00000
C7 C 0.46711 0.75434 0.71277 1.00000
C8 C 0.28289 0.49566 0.78723 1.00000
C9 C 0.43913 0.80434 0.36522 1.00000
C10 C 0.31087 0.44566 0.13478 1.00000
C11 C 0.43913 0.07391 0.63478 1.00000
C12 C 0.31087 0.17609 0.86522 1.00000
C13 C 0.82391 0.68913 0.13478 1.00000
C14 C 0.92609 0.56087 0.36522 1.00000
C15 C 0.55434 0.68913 0.86522 1.00000
C16 C 0.19566 0.56087 0.63478 1.00000
C17 C 0.58084 0.92362 0.34278 1.00000
C18 C 0.16916 0.32638 0.15722 1.00000
C19 C 0.58084 0.23806 0.65722 1.00000
C20 C 0.16916 0.01194 0.84278 1.00000
C21 C 0.98806 0.83084 0.15722 1.00000
C22 C 0.76194 0.41916 0.34278 1.00000
C23 C 0.67362 0.83084 0.84278 1.00000
C24 C 0.07638 0.41916 0.65722 1.00000
