PaIn(NiH4)2
Alexandria ALEXAlex-ID: agm007478434 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_37_spg148
Pa(NiH3)2 InH2
2024-10-14 16:55:41.610180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478434).
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 agm007478434
data_agm007478434
_cell_length_a 4.26898
_cell_length_b 4.37502
_cell_length_c 6.65109
_cell_angle_alpha 80.08395
_cell_angle_beta 73.96126
_cell_angle_gamma 62.18570
_cell_volume 105.45598
_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 0.00000 0.50000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.45248 0.84347 0.24921 1.00000
Ni2 Ni 0.54752 0.15653 0.75079 1.00000
H1 H 0.16143 0.46840 0.80479 1.00000
H2 H 0.63903 0.76661 0.79181 1.00000
H3 H 0.83857 0.53160 0.19521 1.00000
H4 H 0.36097 0.23339 0.20819 1.00000
H5 H 0.33973 0.58605 0.18833 1.00000
H6 H 0.66027 0.41395 0.81167 1.00000
H7 H 0.32269 0.84072 0.49974 1.00000
H8 H 0.67731 0.15928 0.50026 1.00000
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