Ga(Ni2H)4
Alexandria ALEXAlex-ID: agm097846659 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1604_spg8
NiH GaNi3H Ni
2025-06-15 23:29:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097846659).
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 agm097846659
data_agm097846659
_cell_length_a 2.62398
_cell_length_b 7.44478
_cell_length_c 6.96977
_cell_angle_alpha 56.45801
_cell_angle_beta 89.94855
_cell_angle_gamma 79.86147
_cell_volume 110.93668
_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
Ga1 Ga 0.19490 0.07098 0.97836 1.00000
Ni1 Ni 0.57047 0.32005 0.05681 1.00000
Ni2 Ni 0.86174 0.73782 0.32060 1.00000
Ni3 Ni 0.90823 0.64635 0.72899 1.00000
Ni4 Ni 0.70610 0.04960 0.68064 1.00000
Ni5 Ni 0.23067 0.00049 0.37625 1.00000
Ni6 Ni 0.05040 0.36089 0.36179 1.00000
Ni7 Ni 0.53023 0.40242 0.65313 1.00000
Ni8 Ni 0.38283 0.69582 0.03180 1.00000
H1 H 0.83963 0.78353 0.85963 1.00000
H2 H 0.99993 0.46137 0.07071 1.00000
H3 H 0.45382 0.55261 0.34006 1.00000
H4 H 0.77105 0.91807 0.54121 1.00000
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