Mn4ZnF10
Alexandria ALEXAlex-ID: agm006010636 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_8_spg166
ZnF2 MnF2
2023-08-08 03:48:17.851221
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010636).
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 agm006010636
data_agm006010636
_cell_length_a 3.68447
_cell_length_b 3.68447
_cell_length_c 15.21069
_cell_angle_alpha 83.04358
_cell_angle_beta 83.04359
_cell_angle_gamma 60.00000
_cell_volume 177.06772
_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
Mn1 Mn 0.39825 0.39825 0.80524 1.00000
Mn2 Mn 0.79942 0.79942 0.60175 1.00000
Mn3 Mn 0.20058 0.20058 0.39825 1.00000
Mn4 Mn 0.60175 0.60175 0.19476 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
F1 F 0.95211 0.95211 0.14366 1.00000
F2 F 0.14970 0.14970 0.55089 1.00000
F3 F 0.55080 0.55080 0.34760 1.00000
F4 F 0.34867 0.34867 0.95399 1.00000
F5 F 0.74858 0.74858 0.75425 1.00000
F6 F 0.65133 0.65133 0.04601 1.00000
F7 F 0.85030 0.85030 0.44911 1.00000
F8 F 0.25142 0.25142 0.24575 1.00000
F9 F 0.04789 0.04789 0.85634 1.00000
F10 F 0.44920 0.44920 0.65240 1.00000
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