TlCdAg2F6
Alexandria ALEXAlex-ID: agm004969832 · 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
ABC2D6_406_spg14
TlAg3F6 Tl3AgF6 Ag2F CdF2
2022-07-22 16:53:05.865205
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004969832).
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 agm004969832
data_agm004969832
_cell_length_a 6.06046
_cell_length_b 6.20700
_cell_length_c 8.73183
_cell_angle_alpha 89.99993
_cell_angle_beta 90.14137
_cell_angle_gamma 89.99998
_cell_volume 328.46681
_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 0.50000 0.00000 0.50000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Cd1 Cd 0.50000 0.00000 0.00000 1.00000
Cd2 Cd 0.00000 0.50000 0.50000 1.00000
Ag1 Ag 0.02040 0.93408 0.24825 1.00000
Ag2 Ag 0.52040 0.56591 0.74825 1.00000
Ag3 Ag 0.97960 0.06592 0.75175 1.00000
Ag4 Ag 0.47960 0.43409 0.25175 1.00000
F1 F 0.32190 0.69651 0.07109 1.00000
F2 F 0.82190 0.80349 0.57108 1.00000
F3 F 0.67810 0.30349 0.92891 1.00000
F4 F 0.17810 0.19651 0.42892 1.00000
F5 F 0.30395 0.68524 0.42715 1.00000
F6 F 0.80394 0.81476 0.92715 1.00000
F7 F 0.69605 0.31476 0.57285 1.00000
F8 F 0.19606 0.18524 0.07285 1.00000
F9 F 0.86639 0.56066 0.25724 1.00000
F10 F 0.36639 0.93934 0.75723 1.00000
F11 F 0.13361 0.43934 0.74276 1.00000
F12 F 0.63361 0.06066 0.24277 1.00000
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