Cs2ThBr5F
Alexandria ALEXAlex-ID: agm005167692 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_207_spg107
Cs2ThBr6 CsBr ThF4
2023-01-24 11:43:47.165328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167692).
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 agm005167692
data_agm005167692
_cell_length_a 8.00974
_cell_length_b 8.00973
_cell_length_c 8.00973
_cell_angle_alpha 93.89724
_cell_angle_beta 117.77603
_cell_angle_gamma 117.77603
_cell_volume 374.63906
_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 0.24249 0.74249 1.00000
Cs2 Cs 0.50000 0.74249 0.24249 1.00000
Th1 Th 0.00000 0.99076 0.99076 1.00000
Br1 Br 0.49179 0.23997 0.23997 1.00000
Br2 Br 0.50821 0.74818 0.74818 1.00000
Br3 Br 0.00000 0.74818 0.23997 1.00000
Br4 Br 0.00000 0.23997 0.74818 1.00000
Br5 Br 0.00000 0.25181 0.25181 1.00000
F1 F 1.00000 0.79620 0.79620 1.00000
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