Tl3(CdTe2)2
Alexandria ALEXAlex-ID: agm005687328 · 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
A2B3C4_39_spg12
Tl2Te3 CdTe Tl2Te
2023-06-26 20:18:20.392713
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687328).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005687328
data_agm005687328
_cell_length_a 4.53657
_cell_length_b 8.23383
_cell_length_c 9.18792
_cell_angle_alpha 110.07094
_cell_angle_beta 104.29798
_cell_angle_gamma 90.00593
_cell_volume 311.01066
_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 0.12452 0.54492 0.24804 1.00000
Tl2 Tl 0.87548 0.45508 0.75196 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.66964 0.97606 0.34025 1.00000
Cd2 Cd 0.33036 0.02394 0.65975 1.00000
Te1 Te 0.51083 0.71779 0.02329 1.00000
Te2 Te 0.21224 0.20796 0.42522 1.00000
Te3 Te 0.48917 0.28221 0.97671 1.00000
Te4 Te 0.78776 0.79204 0.57478 1.00000
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