Li2TlI3
Alexandria ALEXAlex-ID: agm005595370 · 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
AB2C3_162_spg12
TlI LiI
2023-08-22 08:46:45.420197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005595370).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005595370
data_agm005595370
_cell_length_a 4.70413
_cell_length_b 7.42729
_cell_length_c 13.93276
_cell_angle_alpha 107.59471
_cell_angle_beta 99.71896
_cell_angle_gamma 89.99998
_cell_volume 456.68745
_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
Li1 Li 0.29390 0.60768 0.58780 1.00000
Li2 Li 0.70610 0.39232 0.41220 1.00000
Li3 Li 0.94422 0.79671 0.88844 1.00000
Li4 Li 0.05578 0.20329 0.11156 1.00000
Tl1 Tl 0.36283 0.13852 0.72566 1.00000
Tl2 Tl 0.63717 0.86148 0.27434 1.00000
I1 I 0.23094 0.23439 0.46187 1.00000
I2 I 0.04817 0.82118 0.09634 1.00000
I3 I 0.39536 0.63070 0.79071 1.00000
I4 I 0.76906 0.76561 0.53813 1.00000
I5 I 0.60464 0.36930 0.20929 1.00000
I6 I 0.95183 0.17882 0.90366 1.00000
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