TiMn2F
Alexandria ALEXAlex-ID: agm002828014 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_185_spg122
TiF3 TiMn2 Mn
2017-01-03 13:26:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002828014).
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 agm002828014
data_agm002828014
_cell_length_a 7.22114
_cell_length_b 7.22114
_cell_length_c 5.71424
_cell_angle_alpha 50.81291
_cell_angle_beta 50.81291
_cell_angle_gamma 90.00000
_cell_volume 133.76059
_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
F1 F 0.50000 0.50000 0.00000 1.00000
F2 F 0.25000 0.75000 0.50000 1.00000
Mn1 Mn 0.55260 0.12500 0.25000 1.00000
Mn2 Mn 0.19740 0.62500 0.25000 1.00000
Mn3 Mn 0.37500 0.44740 0.75000 1.00000
Mn4 Mn 0.87500 0.80260 0.75000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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