Ac5(NiH)2
Alexandria ALEXAlex-ID: agm007330189 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_645_spg46
Ac2Ni AcH2
2024-03-11 04:34:02.025409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007330189).
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 agm007330189
data_agm007330189
_cell_length_a 10.66735
_cell_length_b 10.66735
_cell_length_c 10.66735
_cell_angle_alpha 142.28637
_cell_angle_beta 135.53660
_cell_angle_gamma 59.68351
_cell_volume 515.02051
_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
Ac1 Ac 0.16935 0.67007 0.97330 1.00000
Ac2 Ac 0.30322 0.32993 0.49927 1.00000
Ac3 Ac 0.66935 0.69605 0.49927 1.00000
Ac4 Ac 0.80322 0.30395 0.97330 1.00000
Ac5 Ac 0.15275 0.91652 0.78169 1.00000
Ac6 Ac 0.86517 0.08348 0.23623 1.00000
Ac7 Ac 0.65275 0.87106 0.23623 1.00000
Ac8 Ac 0.36517 0.12894 0.78169 1.00000
Ac9 Ac 0.21387 0.55195 0.26582 1.00000
Ac10 Ac 0.71387 0.44805 0.66192 1.00000
Ni1 Ni 0.99599 0.00000 0.99599 1.00000
Ni2 Ni 0.49599 0.50000 0.99599 1.00000
Ni3 Ni 0.00837 0.18878 0.69714 1.00000
Ni4 Ni 0.50837 0.81122 0.81959 1.00000
H1 H 0.59810 0.20711 0.56430 1.00000
H2 H 0.35719 0.79289 0.39099 1.00000
H3 H 0.09810 0.53380 0.39099 1.00000
H4 H 0.85719 0.46620 0.56430 1.00000
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