CsK2TmF6
Alexandria ALEXAlex-ID: agm004957461 · 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_315_spg14
K3TmF6 Cs2KTmF6
2022-07-23 01:17:21.030894
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957461).
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 agm004957461
data_agm004957461
_cell_length_a 6.50490
_cell_length_b 6.94446
_cell_length_c 9.40827
_cell_angle_alpha 90.00000
_cell_angle_beta 88.79690
_cell_angle_gamma 90.00000
_cell_volume 424.90663
_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
Cs1 Cs 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.50000 0.50000 1.00000
K1 K 0.00395 0.96828 0.27675 1.00000
K2 K 0.50395 0.53172 0.77675 1.00000
K3 K 0.99605 0.03172 0.72325 1.00000
K4 K 0.49605 0.46828 0.22325 1.00000
Tm1 Tm 0.50000 0.00000 0.50000 1.00000
Tm2 Tm 0.00000 0.50000 0.00000 1.00000
F1 F 0.28780 0.64542 0.02374 1.00000
F2 F 0.78780 0.85458 0.52374 1.00000
F3 F 0.71220 0.35458 0.97626 1.00000
F4 F 0.21220 0.14542 0.47626 1.00000
F5 F 0.36224 0.76027 0.38863 1.00000
F6 F 0.86224 0.73973 0.88863 1.00000
F7 F 0.63776 0.23973 0.61137 1.00000
F8 F 0.13776 0.26027 0.11137 1.00000
F9 F 0.88059 0.61713 0.19793 1.00000
F10 F 0.38059 0.88287 0.69793 1.00000
F11 F 0.11941 0.38287 0.80207 1.00000
F12 F 0.61941 0.11713 0.30207 1.00000
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