MgIn2F4
Alexandria ALEXAlex-ID: agm005990767 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_3319_spg2
InF2 In MgF2
2023-09-19 18:56:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990767).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005990767
data_agm005990767
_cell_length_a 5.43033
_cell_length_b 6.69154
_cell_length_c 6.97393
_cell_angle_alpha 101.44176
_cell_angle_beta 92.14561
_cell_angle_gamma 87.80124
_cell_volume 248.07909
_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 0.24989 0.58521 0.58871 1.00000
Mg2 Mg 0.75011 0.41479 0.41129 1.00000
F1 F 0.58248 0.48243 0.67668 1.00000
F2 F 0.13199 0.60324 0.86321 1.00000
F3 F 0.86801 0.39676 0.13679 1.00000
F4 F 0.08038 0.31375 0.50916 1.00000
F5 F 0.63565 0.12694 0.39021 1.00000
F6 F 0.91962 0.68625 0.49084 1.00000
F7 F 0.41752 0.51757 0.32332 1.00000
F8 F 0.36435 0.87306 0.60979 1.00000
In1 In 0.26297 0.30647 0.99772 1.00000
In2 In 0.73703 0.69353 0.00228 1.00000
In3 In 0.76098 0.02155 0.69099 1.00000
In4 In 0.23902 0.97845 0.30901 1.00000
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