CoNi2H6Rh
Alexandria ALEXAlex-ID: agm007444652 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_391_spg1
Ni3H4 NiH CoH H8Rh3
2024-03-05 14:22:11.170076
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444652).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007444652
data_agm007444652
_cell_length_a 4.47843
_cell_length_b 4.38968
_cell_length_c 4.66007
_cell_angle_alpha 66.73132
_cell_angle_beta 61.35611
_cell_angle_gamma 62.94736
_cell_volume 69.74242
_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
Co1 Co 0.84554 0.64542 0.66538 1.00000
Ni1 Ni 0.52196 0.62623 0.29391 1.00000
Ni2 Ni 0.42489 0.28251 0.88537 1.00000
H1 H 0.82256 0.02299 0.69002 1.00000
H2 H 0.20830 0.99778 0.21058 1.00000
H3 H 0.93287 0.57942 0.28977 1.00000
H4 H 0.68761 0.34645 0.03427 1.00000
H5 H 0.44638 0.70967 0.65615 1.00000
H6 H 0.24639 0.33329 0.61078 1.00000
Rh1 Rh 0.04889 0.93390 0.96630 1.00000
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