MgCo3H8
Alexandria ALEXAlex-ID: agm006447166 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_123_spg1
CoH Mg3(CoH6)2 H2
2024-02-29 18:05:10.456864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006447166).
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 agm006447166
data_agm006447166
_cell_length_a 5.12520
_cell_length_b 5.12520
_cell_length_c 5.09283
_cell_angle_alpha 92.05055
_cell_angle_beta 92.05055
_cell_angle_gamma 38.44289
_cell_volume 83.11402
_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
Mg1 Mg 0.25468 0.25468 0.15871 1.00000
Co1 Co 0.42874 0.42874 0.74104 1.00000
Co2 Co 0.73544 0.73544 0.70385 1.00000
Co3 Co 0.56459 0.56459 0.26487 1.00000
H1 H 0.42042 0.42042 0.42182 1.00000
H2 H 0.44077 0.44077 0.05898 1.00000
H3 H 0.90986 0.90986 0.74899 1.00000
H4 H 0.25230 0.25230 0.73495 1.00000
H5 H 0.72701 0.72701 0.37593 1.00000
H6 H 0.05403 0.05403 0.25606 1.00000
H7 H 0.57608 0.57608 0.59222 1.00000
H8 H 0.63436 0.63436 0.97291 1.00000
获取直接链接