Tl2CdCuCl5
Alexandria ALEXAlex-ID: agm005154709 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
Tl6CdCl8 TlCdCl3 Tl(CuCl2)2 Cu
2023-01-21 13:06:43.299494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005154709).
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 agm005154709
data_agm005154709
_cell_length_a 4.01123
_cell_length_b 9.74900
_cell_length_c 13.23350
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.87196
_cell_volume 506.43325
_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 0.87498 0.74996 0.81803 1.00000
Tl2 Tl 0.11694 0.23388 0.69597 1.00000
Tl3 Tl 0.12502 0.25004 0.31803 1.00000
Tl4 Tl 0.88306 0.76612 0.19597 1.00000
Cd1 Cd 0.78921 0.57843 0.51812 1.00000
Cd2 Cd 0.21079 0.42157 0.01812 1.00000
Cu1 Cu 0.55490 0.10980 0.93785 1.00000
Cu2 Cu 0.44510 0.89020 0.43785 1.00000
Cl1 Cl 0.34741 0.69483 0.00884 1.00000
Cl2 Cl 0.69777 0.39555 0.88128 1.00000
Cl3 Cl 0.50185 0.00370 0.78685 1.00000
Cl4 Cl 0.28879 0.57758 0.65360 1.00000
Cl5 Cl 0.93123 0.86246 0.52343 1.00000
Cl6 Cl 0.65259 0.30517 0.50884 1.00000
Cl7 Cl 0.30223 0.60445 0.38128 1.00000
Cl8 Cl 0.49815 0.99630 0.28685 1.00000
Cl9 Cl 0.71121 0.42242 0.15360 1.00000
Cl10 Cl 0.06877 0.13754 0.02343 1.00000
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