CsTl(BrF4)2
Alexandria ALEXAlex-ID: agm004875482 · 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
ABC2D8_332_spg12
CsBr2F7 CsBrF4 TlF3 Br
2022-12-23 07:31:50.950846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875482).
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 agm004875482
data_agm004875482
_cell_length_a 6.42495
_cell_length_b 5.96660
_cell_length_c 8.36005
_cell_angle_alpha 67.17394
_cell_angle_beta 67.40187
_cell_angle_gamma 57.42456
_cell_volume 242.48642
_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 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.24331 0.31743 0.19595 1.00000
Br2 Br 0.75669 0.68257 0.80405 1.00000
F1 F 0.79135 0.85449 0.56281 1.00000
F2 F 0.74680 0.45464 0.05177 1.00000
F3 F 0.20865 0.14551 0.43719 1.00000
F4 F 0.25320 0.54536 0.94823 1.00000
F5 F 0.73877 0.85810 0.19892 1.00000
F6 F 0.26123 0.14190 0.80108 1.00000
F7 F 0.20421 0.85810 0.19892 1.00000
F8 F 0.79579 0.14190 0.80108 1.00000
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