Na2Tl3CdCl6
Alexandria ALEXAlex-ID: agm004635009 · 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
AB2C3D6_175_spg12
Na6CdCl8 Tl6CdCl8 TlCl Cd
2022-06-27 22:35:49.649350
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635009).
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 agm004635009
data_agm004635009
_cell_length_a 7.48814
_cell_length_b 7.48814
_cell_length_c 7.61878
_cell_angle_alpha 99.26164
_cell_angle_beta 99.26164
_cell_angle_gamma 120.11661
_cell_volume 349.79326
_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
Na1 Na 0.33281 0.66719 0.00000 1.00000
Na2 Na 0.66719 0.33281 0.00000 1.00000
Tl1 Tl 0.16371 0.83629 0.50000 1.00000
Tl2 Tl 0.83629 0.16371 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.92660 0.57889 0.77930 1.00000
Cl2 Cl 0.72552 0.72552 0.21035 1.00000
Cl3 Cl 0.07340 0.42111 0.22070 1.00000
Cl4 Cl 0.57889 0.92660 0.77930 1.00000
Cl5 Cl 0.27448 0.27448 0.78965 1.00000
Cl6 Cl 0.42111 0.07340 0.22070 1.00000
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