Al2GaCuH8
Alexandria ALEXAlex-ID: agm007484457 · 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_434_spg2
Al4Cu9 AlH9 AlH3 Ga2Cu
2024-08-14 07:09:04.579906
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007484457).
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 agm007484457
data_agm007484457
_cell_length_a 4.69920
_cell_length_b 4.57001
_cell_length_c 6.61370
_cell_angle_alpha 107.61369
_cell_angle_beta 103.58965
_cell_angle_gamma 83.31705
_cell_volume 131.42581
_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
Al1 Al 0.52740 0.66799 0.89652 1.00000
Al2 Al 0.47154 0.28154 0.14205 1.00000
Ga1 Ga 0.05421 0.73394 0.48732 1.00000
Cu1 Cu 0.99049 0.03780 0.94407 1.00000
H1 H 0.32786 0.47739 0.65496 1.00000
H2 H 0.79621 0.75589 0.77578 1.00000
H3 H 0.67654 0.47554 0.37297 1.00000
H4 H 0.73094 0.34147 0.96385 1.00000
H5 H 0.29598 0.58677 0.04759 1.00000
H6 H 0.30277 0.02822 0.85522 1.00000
H7 H 0.66005 0.92824 0.14919 1.00000
H8 H 0.16601 0.18521 0.21047 1.00000
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