MnF3
Alexandria ALEXAlex-ID: agm005254536 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_327_spg136
MnF3
2023-05-07 02:52:31.841443
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254536).
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 agm005254536
data_agm005254536
_cell_length_a 4.86196
_cell_length_b 4.81230
_cell_length_c 10.04988
_cell_angle_alpha 64.89104
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 212.91893
_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 0.00454 0.32457 0.67348 1.00000
Mn2 Mn 0.50454 0.67543 0.82652 1.00000
Mn3 Mn 0.49546 0.32457 0.17348 1.00000
Mn4 Mn 0.99546 0.67543 0.32652 1.00000
F1 F 0.82913 0.29099 0.51510 1.00000
F2 F 0.28429 0.05655 0.67490 1.00000
F3 F 0.70421 0.58477 0.68469 1.00000
F4 F 0.20421 0.41523 0.81531 1.00000
F5 F 0.78429 0.94345 0.82510 1.00000
F6 F 0.32913 0.70901 0.98490 1.00000
F7 F 0.67087 0.29099 0.01510 1.00000
F8 F 0.21571 0.05655 0.17490 1.00000
F9 F 0.79579 0.58477 0.18469 1.00000
F10 F 0.29579 0.41523 0.31531 1.00000
F11 F 0.71571 0.94345 0.32510 1.00000
F12 F 0.17087 0.70901 0.48490 1.00000
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