Tb2Ti(I2Cl)3
Alexandria ALEXAlex-ID: agm071476934 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_656_spg212
TiI3 TbCl3 TbI3
2024-09-09 13:41:12.012515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071476934).
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 agm071476934
data_agm071476934
_cell_length_a 12.52623
_cell_length_b 12.52623
_cell_length_c 12.52623
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1965.44479
_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
Tb1 Tb 0.79142 0.79142 0.79142 1.00000
Tb2 Tb 0.70858 0.20858 0.29142 1.00000
Tb3 Tb 0.20858 0.29142 0.70858 1.00000
Tb4 Tb 0.29142 0.70858 0.20858 1.00000
Tb5 Tb 0.04142 0.54142 0.95858 1.00000
Tb6 Tb 0.45858 0.45858 0.45858 1.00000
Tb7 Tb 0.54142 0.95858 0.04142 1.00000
Tb8 Tb 0.95858 0.04142 0.54142 1.00000
Ti1 Ti 0.62500 0.62500 0.62500 1.00000
Ti2 Ti 0.87500 0.37500 0.12500 1.00000
Ti3 Ti 0.37500 0.12500 0.87500 1.00000
Ti4 Ti 0.12500 0.87500 0.37500 1.00000
I1 I 0.12209 0.64999 0.37373 1.00000
I2 I 0.37791 0.35001 0.87373 1.00000
I3 I 0.87791 0.14999 0.12627 1.00000
I4 I 0.62209 0.85001 0.62627 1.00000
I5 I 0.37373 0.12209 0.64999 1.00000
I6 I 0.87373 0.37791 0.35001 1.00000
I7 I 0.12627 0.87791 0.14999 1.00000
I8 I 0.62627 0.62209 0.85001 1.00000
I9 I 0.64999 0.37373 0.12209 1.00000
I10 I 0.35001 0.87373 0.37791 1.00000
I11 I 0.14999 0.12627 0.87791 1.00000
I12 I 0.85001 0.62627 0.62209 1.00000
I13 I 0.89999 0.87209 0.37627 1.00000
I14 I 0.60001 0.12791 0.87627 1.00000
I15 I 0.39999 0.62791 0.62373 1.00000
I16 I 0.10001 0.37209 0.12373 1.00000
I17 I 0.37209 0.12373 0.10001 1.00000
I18 I 0.62791 0.62373 0.39999 1.00000
I19 I 0.12791 0.87627 0.60001 1.00000
I20 I 0.87209 0.37627 0.89999 1.00000
I21 I 0.62373 0.39999 0.62791 1.00000
I22 I 0.12373 0.10001 0.37209 1.00000
I23 I 0.37627 0.89999 0.87209 1.00000
I24 I 0.87627 0.60001 0.12791 1.00000
Cl1 Cl 0.62500 0.02004 0.22996 1.00000
Cl2 Cl 0.87500 0.97996 0.72996 1.00000
Cl3 Cl 0.37500 0.52004 0.27004 1.00000
Cl4 Cl 0.12500 0.47996 0.77004 1.00000
Cl5 Cl 0.22996 0.62500 0.02004 1.00000
Cl6 Cl 0.72996 0.87500 0.97996 1.00000
Cl7 Cl 0.27004 0.37500 0.52004 1.00000
Cl8 Cl 0.77004 0.12500 0.47996 1.00000
Cl9 Cl 0.02004 0.22996 0.62500 1.00000
Cl10 Cl 0.97996 0.72996 0.87500 1.00000
Cl11 Cl 0.52004 0.27004 0.37500 1.00000
Cl12 Cl 0.47996 0.77004 0.12500 1.00000
