Co3(NiH2)2
Alexandria ALEXAlex-ID: agm005693301 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Co3H2 NiH
2023-06-27 03:51:03.593343
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693301).
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 agm005693301
data_agm005693301
_cell_length_a 2.59563
_cell_length_b 2.59563
_cell_length_c 10.66855
_cell_angle_alpha 90.00023
_cell_angle_beta 89.99977
_cell_angle_gamma 120.00493
_cell_volume 62.24422
_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 0.66658 0.33342 0.40955 1.00000
Co2 Co 0.00000 0.00000 0.00000 1.00000
Co3 Co 0.33342 0.66658 0.59045 1.00000
Ni1 Ni 0.66676 0.33324 0.79477 1.00000
Ni2 Ni 0.33324 0.66676 0.20523 1.00000
H1 H 0.33341 0.66659 0.90301 1.00000
H2 H 0.99983 0.00017 0.30145 1.00000
H3 H 0.00017 0.99983 0.69855 1.00000
H4 H 0.66659 0.33341 0.09699 1.00000
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