AlGaH6Au
Alexandria ALEXAlex-ID: agm007664898 · 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
ABCD6_14_spg149
AlH9 Al2GaAu3 GaAu Ga2Au
2024-02-08 03:22:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664898).
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 agm007664898
data_agm007664898
_cell_length_a 4.21814
_cell_length_b 6.05989
_cell_length_c 5.20368
_cell_angle_alpha 123.16130
_cell_angle_beta 95.65035
_cell_angle_gamma 86.69528
_cell_volume 110.80815
_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 0.98131 0.07449 0.81932 1.00000
Ga1 Ga 0.74025 0.59904 0.90035 1.00000
H1 H 0.70229 0.37891 0.54500 1.00000
H2 H 0.31028 0.60520 0.14835 1.00000
H3 H 0.24493 0.15732 0.15232 1.00000
H4 H 0.22911 0.11205 0.61769 1.00000
H5 H 0.74478 0.83076 0.62931 1.00000
H6 H 0.79193 0.36280 0.02379 1.00000
Au1 Au 0.25520 0.87957 0.16383 1.00000
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