Tl4Ga3I8
Alexandria ALEXAlex-ID: agm005702986 · 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
A3B4C8_5_spg12
TlGaI3 Ga TlI
2023-06-29 18:11:06.649667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702986).
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 agm005702986
data_agm005702986
_cell_length_a 9.53320
_cell_length_b 9.52503
_cell_length_c 9.52503
_cell_angle_alpha 90.41680
_cell_angle_beta 119.83522
_cell_angle_gamma 119.83522
_cell_volume 612.39056
_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 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Tl4 Tl 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.00000 0.50000 1.00000
Ga3 Ga 0.50000 0.50000 0.50000 1.00000
I1 I 0.51439 0.26714 0.26714 1.00000
I2 I 0.00000 0.74269 0.25731 1.00000
I3 I 0.02058 0.26946 0.26946 1.00000
I4 I 0.50000 0.74162 0.25838 1.00000
I5 I 0.50000 0.25838 0.74162 1.00000
I6 I 0.97942 0.73054 0.73054 1.00000
I7 I 1.00000 0.25731 0.74269 1.00000
I8 I 0.48561 0.73286 0.73286 1.00000
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