MgAl2GaH6
Alexandria ALEXAlex-ID: agm007684692 · 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
ABC2D6_2453_spg1
AlGa4 Al19Ga MgH2 AlH3
2024-02-09 03:01:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007684692).
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 agm007684692
data_agm007684692
_cell_length_a 4.67115
_cell_length_b 4.51761
_cell_length_c 8.27821
_cell_angle_alpha 89.36179
_cell_angle_beta 87.31065
_cell_angle_gamma 45.52350
_cell_volume 124.45290
_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
Mg1 Mg 0.96697 0.99478 0.97344 1.00000
Al1 Al 0.86330 0.57100 0.25813 1.00000
Al2 Al 0.35175 0.30065 0.73106 1.00000
Ga1 Ga 0.44934 0.28461 0.42971 1.00000
H1 H 0.77441 0.77186 0.07262 1.00000
H2 H 0.05342 0.11764 0.16433 1.00000
H3 H 0.44577 0.44522 0.90249 1.00000
H4 H 0.17591 0.11533 0.81000 1.00000
H5 H 0.86894 0.82421 0.77192 1.00000
H6 H 0.55018 0.57468 0.38631 1.00000
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