Tl4I3Br2
Alexandria ALEXAlex-ID: agm005651122 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_733_spg15
TlI I TlBr
2023-06-26 20:34:42.933441
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651122).
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 agm005651122
data_agm005651122
_cell_length_a 10.23274
_cell_length_b 8.77896
_cell_length_c 8.77895
_cell_angle_alpha 84.48726
_cell_angle_beta 90.00677
_cell_angle_gamma 90.00686
_cell_volume 784.98913
_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 0.38376 0.02933 0.72825 1.00000
Tl2 Tl 0.11624 0.27175 0.97067 1.00000
Tl3 Tl 0.61624 0.97067 0.27175 1.00000
Tl4 Tl 0.88376 0.72825 0.02933 1.00000
Tl5 Tl 0.07270 0.72632 0.47059 1.00000
Tl6 Tl 0.42730 0.52941 0.27368 1.00000
Tl7 Tl 0.92730 0.27368 0.52941 1.00000
Tl8 Tl 0.57270 0.47059 0.72632 1.00000
I1 I 0.05017 0.95710 0.76435 1.00000
I2 I 0.44983 0.23565 0.04290 1.00000
I3 I 0.94983 0.04290 0.23565 1.00000
I4 I 0.55017 0.76435 0.95710 1.00000
I5 I 0.25000 0.39391 0.60609 1.00000
I6 I 0.75000 0.60609 0.39391 1.00000
Br1 Br 0.36696 0.83896 0.44244 1.00000
Br2 Br 0.13304 0.55756 0.16104 1.00000
Br3 Br 0.63304 0.16104 0.55756 1.00000
Br4 Br 0.86696 0.44244 0.83896 1.00000
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