AlTl3F6
Alexandria ALEXAlex-ID: agm062162833 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_7_spg12
AlTl3F6
2024-11-09 18:57:57.483644
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062162833).
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 agm062162833
data_agm062162833
_cell_length_a 6.13092
_cell_length_b 6.17452
_cell_length_c 6.20599
_cell_angle_alpha 64.54267
_cell_angle_beta 64.46405
_cell_angle_gamma 64.22033
_cell_volume 182.19404
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.24349 0.24257 0.23996 1.00000
Tl2 Tl 0.75651 0.75743 0.76004 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
F1 F 0.87721 0.17167 0.72782 1.00000
F2 F 0.72795 0.87316 0.17095 1.00000
F3 F 0.18219 0.72667 0.87702 1.00000
F4 F 0.27205 0.12684 0.82905 1.00000
F5 F 0.81781 0.27333 0.12298 1.00000
F6 F 0.12279 0.82833 0.27218 1.00000
