PaCo3SiH
Alexandria ALEXAlex-ID: agm005043633 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_367_spg63
PaCo2SiH Pa2Co6H Pa2(Co3Si)3 Pa(CoH3)2
2022-07-05 20:22:59.763932
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005043633).
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
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# CIF generated by HEAS from Alexandria entry agm005043633
data_agm005043633
_cell_length_a 5.32125
_cell_length_b 5.29018
_cell_length_c 5.80706
_cell_angle_alpha 117.09683
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 145.52809
_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
Pa1 Pa 0.75000 0.26155 0.52310 1.00000
Pa2 Pa 0.25000 0.73845 0.47690 1.00000
Co1 Co 0.25000 0.17015 0.34030 1.00000
Co2 Co 0.00000 0.23498 1.00000 1.00000
Co3 Co 0.50000 0.76502 0.00000 1.00000
Co4 Co 0.50000 0.23498 1.00000 1.00000
Co5 Co 0.00000 0.76502 0.00000 1.00000
Co6 Co 0.75000 0.82985 0.65970 1.00000
Si1 Si 0.25000 0.38692 0.77384 1.00000
Si2 Si 0.75000 0.61308 0.22616 1.00000
H1 H 0.25000 0.99726 0.99451 1.00000
H2 H 0.75000 0.00274 0.00549 1.00000
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