CsTmTl2F6
Alexandria ALEXAlex-ID: agm079183458 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2856_spg15
Cs2TmTlF6 CsTm2F7 TlF
2025-01-09 11:07:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079183458).
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 agm079183458
data_agm079183458
_cell_length_a 7.82569
_cell_length_b 7.82569
_cell_length_c 7.86161
_cell_angle_alpha 89.16636
_cell_angle_beta 90.83364
_cell_angle_gamma 97.46474
_cell_volume 477.28642
_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 0.05533 0.05533 0.75000 1.00000
Cs2 Cs 0.94467 0.94467 0.25000 1.00000
Tm1 Tm 0.00000 0.50000 0.50000 1.00000
Tm2 Tm 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.46401 0.74730 0.55646 1.00000
Tl2 Tl 0.53599 0.25270 0.44354 1.00000
Tl3 Tl 0.74730 0.46401 0.94354 1.00000
Tl4 Tl 0.25270 0.53599 0.05646 1.00000
F1 F 0.89147 0.23496 0.46939 1.00000
F2 F 0.10853 0.76504 0.53061 1.00000
F3 F 0.23496 0.89147 0.03061 1.00000
F4 F 0.76504 0.10853 0.96939 1.00000
F5 F 0.55140 0.74612 0.92849 1.00000
F6 F 0.44860 0.25388 0.07151 1.00000
F7 F 0.74612 0.55140 0.57151 1.00000
F8 F 0.25388 0.44860 0.42849 1.00000
F9 F 0.94446 0.55400 0.23499 1.00000
F10 F 0.05554 0.44600 0.76501 1.00000
F11 F 0.55400 0.94446 0.26501 1.00000
F12 F 0.44600 0.05554 0.73499 1.00000
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