ScCo5H11
Alexandria ALEXAlex-ID: agm005582425 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C11_19_spg12
CoH ScCoH6 H2
2023-06-08 20:35:12.530276
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005582425).
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 agm005582425
data_agm005582425
_cell_length_a 4.58744
_cell_length_b 5.12113
_cell_length_c 5.12113
_cell_angle_alpha 94.16751
_cell_angle_beta 105.87790
_cell_angle_gamma 105.87789
_cell_volume 109.88086
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.70426 0.00982 0.36824 1.00000
Co2 Co 0.29574 0.99018 0.63176 1.00000
Co3 Co 0.29574 0.63176 0.99018 1.00000
Co4 Co 0.70426 0.36824 0.00982 1.00000
Co5 Co 0.00000 0.50000 0.50000 1.00000
H1 H 0.37602 0.69267 0.69267 1.00000
H2 H 0.62398 0.30733 0.30733 1.00000
H3 H 0.67147 0.16113 0.67806 1.00000
H4 H 0.32853 0.83887 0.32194 1.00000
H5 H 0.32853 0.32194 0.83887 1.00000
H6 H 0.67147 0.67806 0.16113 1.00000
H7 H 0.50000 0.00000 0.00000 1.00000
H8 H 0.91091 0.82609 0.56373 1.00000
H9 H 0.08909 0.17391 0.43627 1.00000
H10 H 0.08909 0.43627 0.17391 1.00000
H11 H 0.91091 0.56373 0.82609 1.00000
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