Tl3(HBr)4
Alexandria ALEXAlex-ID: agm005706631 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_176_spg71
TlHBr H3Br TlBr
2023-06-29 20:07:58.057616
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706631).
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 agm005706631
data_agm005706631
_cell_length_a 3.90756
_cell_length_b 9.53655
_cell_length_c 9.53627
_cell_angle_alpha 55.55747
_cell_angle_beta 78.17790
_cell_angle_gamma 78.17826
_cell_volume 285.10312
_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
Tl1 Tl 0.83286 0.16714 0.16714 1.00000
Tl2 Tl 0.16714 0.83286 0.83286 1.00000
Tl3 Tl 0.00000 0.50000 0.50000 1.00000
H1 H 0.60625 0.07281 0.71468 1.00000
H2 H 0.39375 0.28531 0.92719 1.00000
H3 H 0.39375 0.92719 0.28532 1.00000
H4 H 0.60625 0.71469 0.07281 1.00000
Br1 Br 0.80706 0.69293 0.69293 1.00000
Br2 Br 0.19294 0.30707 0.30707 1.00000
Br3 Br 0.50000 0.81138 0.18862 1.00000
Br4 Br 0.50000 0.18862 0.81138 1.00000
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