Tl3(NCl2)2
Alexandria ALEXAlex-ID: agm005650037 · 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
A2B3C4_908_spg15
TlNCl TlCl2
2023-07-03 17:22:19.197414
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650037).
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 agm005650037
data_agm005650037
_cell_length_a 8.40504
_cell_length_b 8.40504
_cell_length_c 9.33383
_cell_angle_alpha 75.40259
_cell_angle_beta 75.40259
_cell_angle_gamma 67.03412
_cell_volume 578.71702
_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 0.00541 0.30834 0.18219 1.00000
Tl2 Tl 0.69166 0.99459 0.31781 1.00000
Tl3 Tl 0.99459 0.69166 0.81781 1.00000
Tl4 Tl 0.30834 0.00541 0.68219 1.00000
Tl5 Tl 0.54550 0.45450 0.75000 1.00000
Tl6 Tl 0.45450 0.54550 0.25000 1.00000
N1 N 0.04248 0.52942 0.45416 1.00000
N2 N 0.47058 0.95752 0.04584 1.00000
N3 N 0.95752 0.47058 0.54584 1.00000
N4 N 0.52942 0.04248 0.95416 1.00000
Cl1 Cl 0.73514 0.25652 0.44865 1.00000
Cl2 Cl 0.74348 0.26486 0.05135 1.00000
Cl3 Cl 0.26486 0.74348 0.55135 1.00000
Cl4 Cl 0.25652 0.73514 0.94865 1.00000
Cl5 Cl 0.17995 0.32538 0.82948 1.00000
Cl6 Cl 0.67462 0.82005 0.67052 1.00000
Cl7 Cl 0.82005 0.67462 0.17052 1.00000
Cl8 Cl 0.32538 0.17995 0.32948 1.00000
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