NbGa(H4Pd)2
Alexandria ALEXAlex-ID: agm007606435 · 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
ABC2D8_1959_spg12
NbH2 GaPd2 H2
2025-05-29 08:34:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007606435).
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 agm007606435
data_agm007606435
_cell_length_a 2.74184
_cell_length_b 6.37330
_cell_length_c 9.20622
_cell_angle_alpha 101.53347
_cell_angle_beta 90.00718
_cell_angle_gamma 88.52668
_cell_volume 157.57197
_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
Nb1 Nb 0.98600 0.00012 0.50016 1.00000
Ga1 Ga 0.98523 0.99979 0.00013 1.00000
H1 H 0.49637 0.82416 0.58972 1.00000
H2 H 0.99254 0.47457 0.85538 1.00000
H3 H 0.47516 0.17603 0.41062 1.00000
H4 H 0.97315 0.58052 0.83052 1.00000
H5 H 0.05471 0.52528 0.14449 1.00000
H6 H 0.47551 0.18570 0.63025 1.00000
H7 H 0.49770 0.81448 0.37013 1.00000
H8 H 0.09321 0.41922 0.16824 1.00000
Pd1 Pd 0.48489 0.01177 0.77399 1.00000
Pd2 Pd 0.48554 0.98836 0.22637 1.00000
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