ThMnF7
Alexandria ALEXAlex-ID: agm024237130 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
MnF3 ThF4
2024-12-21 11:09:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024237130).
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 agm024237130
data_agm024237130
_cell_length_a 6.08179
_cell_length_b 5.83212
_cell_length_c 8.24384
_cell_angle_alpha 90.00000
_cell_angle_beta 101.24010
_cell_angle_gamma 90.00000
_cell_volume 286.79813
_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
Th1 Th 0.16539 0.30176 0.19991 1.00000
Th2 Th 0.83461 0.80176 0.80009 1.00000
Mn1 Mn 0.30818 0.29235 0.72638 1.00000
Mn2 Mn 0.69182 0.79235 0.27362 1.00000
F1 F 0.94254 0.12114 0.97853 1.00000
F2 F 0.05746 0.62114 0.02147 1.00000
F3 F 0.44903 0.57181 0.26494 1.00000
F4 F 0.55097 0.07181 0.73506 1.00000
F5 F 0.44107 0.04360 0.25348 1.00000
F6 F 0.55893 0.54360 0.74652 1.00000
F7 F 0.93956 0.00269 0.28911 1.00000
F8 F 0.06044 0.50269 0.71089 1.00000
F9 F 0.27406 0.29950 0.49509 1.00000
F10 F 0.72594 0.79950 0.50491 1.00000
F11 F 0.35151 0.28727 0.95769 1.00000
F12 F 0.64849 0.78727 0.04231 1.00000
F13 F 0.90160 0.50393 0.29199 1.00000
F14 F 0.09840 0.00393 0.70801 1.00000
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