K5Tl2F12
Alexandria ALEXAlex-ID: agm005653645 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_123_spg12
K2TlF5 KF3 K3TlF6
2023-06-23 07:32:55.594747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653645).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005653645
data_agm005653645
_cell_length_a 7.74670
_cell_length_b 7.72036
_cell_length_c 7.72037
_cell_angle_alpha 64.65257
_cell_angle_beta 63.59817
_cell_angle_gamma 63.59819
_cell_volume 354.83594
_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
K1 K 0.00341 0.25683 0.25683 1.00000
K2 K 0.49452 0.31313 0.31313 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.50548 0.68687 0.68687 1.00000
K5 K 0.99659 0.74317 0.74317 1.00000
Tl1 Tl 0.00000 0.76424 0.23576 1.00000
Tl2 Tl 1.00000 0.23576 0.76424 1.00000
F1 F 0.16184 0.88924 0.88924 1.00000
F2 F 0.23480 0.10962 0.50546 1.00000
F3 F 0.23480 0.50546 0.10962 1.00000
F4 F 0.79243 0.13885 0.72937 1.00000
F5 F 0.79243 0.72937 0.13885 1.00000
F6 F 0.86586 0.48647 0.48647 1.00000
F7 F 0.13414 0.51353 0.51353 1.00000
F8 F 0.20757 0.86115 0.27063 1.00000
F9 F 0.20757 0.27063 0.86115 1.00000
F10 F 0.76520 0.89038 0.49454 1.00000
F11 F 0.76520 0.49454 0.89038 1.00000
F12 F 0.83816 0.11076 0.11076 1.00000
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