ThH4Br5
Alexandria ALEXAlex-ID: agm006124754 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_355_spg79
H9Br H3Br ThBr4
2023-07-11 09:19:52.698481
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124754).
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 agm006124754
data_agm006124754
_cell_length_a 5.80656
_cell_length_b 6.63240
_cell_length_c 6.63240
_cell_angle_alpha 78.95278
_cell_angle_beta 64.04011
_cell_angle_gamma 64.04011
_cell_volume 206.47936
_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
Th1 Th 0.96773 1.00000 1.00000 1.00000
H1 H 0.05940 0.36299 0.79870 1.00000
H2 H 0.85810 0.20130 0.36299 1.00000
H3 H 0.42239 0.79870 0.63701 1.00000
H4 H 0.22109 0.63701 0.20130 1.00000
Br1 Br 0.20228 0.57415 0.77171 1.00000
Br2 Br 0.97399 0.22829 0.57415 1.00000
Br3 Br 0.77643 0.77171 0.42585 1.00000
Br4 Br 0.54814 0.42585 0.22829 1.00000
Br5 Br 0.46015 1.00000 1.00000 1.00000
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