Tl(TeBr4)2
Alexandria ALEXAlex-ID: agm003523091 · 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
AB2C8_394_spg12
Te2Br Tl2TeBr6 TeBr4
2022-03-13 19:51:01.487084
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523091).
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 agm003523091
data_agm003523091
_cell_length_a 9.30745
_cell_length_b 7.75490
_cell_length_c 7.75490
_cell_angle_alpha 64.47965
_cell_angle_beta 65.18965
_cell_angle_gamma 65.18965
_cell_volume 438.57989
_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 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.36650 0.14406 0.14406 1.00000
Te2 Te 0.63350 0.85594 0.85594 1.00000
Br1 Br 0.76885 0.14747 0.65261 1.00000
Br2 Br 0.23115 0.34739 0.85253 1.00000
Br3 Br 0.60325 0.20912 0.20912 1.00000
Br4 Br 0.39675 0.79088 0.79088 1.00000
Br5 Br 0.76885 0.65261 0.14747 1.00000
Br6 Br 0.23115 0.85253 0.34739 1.00000
Br7 Br 0.12954 0.37937 0.37937 1.00000
Br8 Br 0.87046 0.62063 0.62063 1.00000
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