TlPF5
Alexandria ALEXAlex-ID: agm005754236 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_961_spg8
TlPF6 P TlF
2023-07-14 06:00:54.049318
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754236).
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 agm005754236
data_agm005754236
_cell_length_a 6.01228
_cell_length_b 6.01222
_cell_length_c 10.41853
_cell_angle_alpha 56.10976
_cell_angle_beta 56.10939
_cell_angle_gamma 60.01022
_cell_volume 249.56193
_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
Tl1 Tl 0.49016 0.48773 0.74100 1.00000
Tl2 Tl 0.48773 0.49016 0.24099 1.00000
P1 P 0.99253 0.98941 0.98950 1.00000
P2 P 0.98941 0.99253 0.48950 1.00000
F1 F 0.33286 0.93575 0.93808 1.00000
F2 F 0.64704 0.05550 0.54358 1.00000
F3 F 0.93575 0.33287 0.43808 1.00000
F4 F 0.05794 0.05808 0.79997 1.00000
F5 F 0.92893 0.33059 0.94120 1.00000
F6 F 0.05550 0.64704 0.04358 1.00000
F7 F 0.05808 0.05794 0.29997 1.00000
F8 F 0.04218 0.65130 0.54668 1.00000
F9 F 0.33058 0.92893 0.44119 1.00000
F10 F 0.65130 0.04218 0.04668 1.00000
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