TlCdI2
Alexandria ALEXAlex-ID: agm005804190 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9080_spg15
CdI2 Cd TlI
2023-07-14 16:19:24.917951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804190).
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 agm005804190
data_agm005804190
_cell_length_a 6.36146
_cell_length_b 5.93880
_cell_length_c 9.65573
_cell_angle_alpha 99.40850
_cell_angle_beta 109.23291
_cell_angle_gamma 90.00035
_cell_volume 339.22653
_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 0.54247 0.91873 0.57087 1.00000
Tl2 Tl 0.04248 0.41874 0.57088 1.00000
Cd1 Cd 0.04243 0.91873 0.07087 1.00000
Cd2 Cd 0.04244 0.41873 0.07088 1.00000
I1 I 0.16127 0.97691 0.79676 1.00000
I2 I 0.92363 0.86055 0.34500 1.00000
I3 I 0.43544 0.36055 0.34498 1.00000
I4 I 0.64952 0.47691 0.79676 1.00000
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