Tl3IBr7
Alexandria ALEXAlex-ID: agm005990096 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C7_23_spg8
IBr TlBr2
2023-08-11 14:58:15.367710
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990096).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005990096
data_agm005990096
_cell_length_a 8.37920
_cell_length_b 8.58288
_cell_length_c 8.23126
_cell_angle_alpha 75.01552
_cell_angle_beta 59.40366
_cell_angle_gamma 60.78197
_cell_volume 444.68394
_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 0.07308 0.25197 0.60187 1.00000
Tl2 Tl 0.57114 0.75265 0.60453 1.00000
Tl3 Tl 0.07168 0.75265 0.60453 1.00000
I1 I 0.76480 0.58805 0.88236 1.00000
Br1 Br 0.36312 0.91235 0.36140 1.00000
Br2 Br 0.28092 0.60991 0.82825 1.00000
Br3 Br 0.86243 0.89548 0.37965 1.00000
Br4 Br 0.31985 0.05098 0.81910 1.00000
Br5 Br 0.81007 0.05098 0.81910 1.00000
Br6 Br 0.33471 0.45877 0.38400 1.00000
Br7 Br 0.82252 0.45877 0.38400 1.00000
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