Tl(GaI4)2
Alexandria ALEXAlex-ID: agm003523728 · 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_352_spg12
TlGaI4 GaI3 I
2022-03-15 07:21:05.358009
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523728).
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 agm003523728
data_agm003523728
_cell_length_a 7.28279
_cell_length_b 8.93263
_cell_length_c 8.93263
_cell_angle_alpha 74.84520
_cell_angle_beta 82.81478
_cell_angle_gamma 82.81478
_cell_volume 553.89811
_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
Ga1 Ga 0.66574 0.79616 0.79616 1.00000
Ga2 Ga 0.33426 0.20384 0.20384 1.00000
I1 I 0.23596 0.30714 0.92095 1.00000
I2 I 0.76404 0.07905 0.69286 1.00000
I3 I 0.30505 0.80090 0.80090 1.00000
I4 I 0.69495 0.19910 0.19910 1.00000
I5 I 0.23596 0.92095 0.30714 1.00000
I6 I 0.76404 0.69286 0.07905 1.00000
I7 I 0.80328 0.61954 0.61954 1.00000
I8 I 0.19672 0.38046 0.38046 1.00000
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