Tl2IO6
Alexandria ALEXAlex-ID: agm003484969 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_641_spg14
Tl6IO12 Tl(IO3)3 TlO4
2022-03-10 10:31:51.882538
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003484969).
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 agm003484969
data_agm003484969
_cell_length_a 5.72134
_cell_length_b 5.60972
_cell_length_c 9.09002
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00620
_cell_angle_gamma 90.00003
_cell_volume 291.74526
_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 0.99990 0.49979 0.79329 1.00000
Tl2 Tl 0.50010 0.99979 0.70671 1.00000
Tl3 Tl 0.49990 0.00021 0.29329 1.00000
Tl4 Tl 0.00010 0.50021 0.20671 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
I2 I 0.00000 0.00000 0.50000 1.00000
O1 O 0.85339 0.80319 0.34567 1.00000
O2 O 0.85337 0.80249 0.65395 1.00000
O3 O 0.78628 0.68024 0.99982 1.00000
O4 O 0.71372 0.18024 0.50018 1.00000
O5 O 0.64663 0.30249 0.84605 1.00000
O6 O 0.64661 0.30319 0.15433 1.00000
O7 O 0.14661 0.19681 0.65433 1.00000
O8 O 0.14663 0.19751 0.34605 1.00000
O9 O 0.21372 0.31976 0.00018 1.00000
O10 O 0.28628 0.81976 0.49982 1.00000
O11 O 0.35337 0.69751 0.15395 1.00000
O12 O 0.35339 0.69681 0.84567 1.00000
获取直接链接