KTlI2
Alexandria ALEXAlex-ID: agm071269765 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1158_spg11
KTlI2
2024-12-19 05:27:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071269765).
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 agm071269765
data_agm071269765
_cell_length_a 5.03695
_cell_length_b 7.10698
_cell_length_c 20.24934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 724.87525
_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
K1 K 0.25000 0.74967 0.06251 1.00000
K2 K 0.75000 0.24967 0.43749 1.00000
K3 K 0.75000 0.25033 0.93749 1.00000
K4 K 0.25000 0.75033 0.56251 1.00000
Tl1 Tl 0.75000 0.25038 0.68820 1.00000
Tl2 Tl 0.25000 0.75038 0.81180 1.00000
Tl3 Tl 0.25000 0.74962 0.31180 1.00000
Tl4 Tl 0.75000 0.24962 0.18820 1.00000
I1 I 0.25000 0.25019 0.31293 1.00000
I2 I 0.75000 0.75019 0.18707 1.00000
I3 I 0.75000 0.74981 0.68707 1.00000
I4 I 0.25000 0.24981 0.81293 1.00000
I5 I 0.25000 0.25028 0.56321 1.00000
I6 I 0.75000 0.75028 0.93679 1.00000
I7 I 0.25000 0.24972 0.06321 1.00000
I8 I 0.75000 0.74972 0.43679 1.00000
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