ZrGa(H4Pd)2
Alexandria ALEXAlex-ID: agm007606322 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_2711_spg5
Zr4H15 GaPd2 H2
2025-05-28 04:08:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007606322).
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 agm007606322
data_agm007606322
_cell_length_a 2.97551
_cell_length_b 6.91086
_cell_length_c 8.26507
_cell_angle_alpha 101.53960
_cell_angle_beta 100.27000
_cell_angle_gamma 102.56108
_cell_volume 158.10482
_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
Zr1 Zr 0.50031 0.49987 0.50005 1.00000
Ga1 Ga 0.00032 0.00031 0.99980 1.00000
H1 H 0.82034 0.25891 0.44706 1.00000
H2 H 0.42735 0.70058 0.31789 1.00000
H3 H 0.11631 0.74091 0.55291 1.00000
H4 H 0.66045 0.76874 0.38204 1.00000
H5 H 0.40479 0.29936 0.68206 1.00000
H6 H 0.92739 0.48572 0.30463 1.00000
H7 H 0.13546 0.51425 0.69555 1.00000
H8 H 0.50609 0.23128 0.61805 1.00000
Pd1 Pd 0.71760 0.21354 0.22013 1.00000
Pd2 Pd 0.28358 0.78653 0.77983 1.00000
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