MgAlF5
Alexandria ALEXAlex-ID: agm005487113 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_300_spg71
AlF3 MgF2
2023-03-17 23:11:25.457693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487113).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005487113
data_agm005487113
_cell_length_a 5.94874
_cell_length_b 5.94874
_cell_length_c 5.94874
_cell_angle_alpha 147.44921
_cell_angle_beta 98.26368
_cell_angle_gamma 90.76528
_cell_volume 108.45331
_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 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.00000 0.50000 0.50000 1.00000
F1 F 0.65904 0.00000 0.65904 1.00000
F2 F 0.34096 0.00000 0.34096 1.00000
F3 F 0.20422 0.70422 0.50000 1.00000
F4 F 0.79578 0.29578 0.50000 1.00000
F5 F 0.00000 0.00000 0.00000 1.00000
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