TlRuCl5
Alexandria ALEXAlex-ID: agm005753602 · 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
ABC5_339_spg15
TlRuCl6 Tl2RuCl6 RuCl3
2023-07-14 00:32:19.541623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753602).
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 agm005753602
data_agm005753602
_cell_length_a 7.83075
_cell_length_b 7.83075
_cell_length_c 9.99703
_cell_angle_alpha 81.90695
_cell_angle_beta 120.58549
_cell_angle_gamma 122.01513
_cell_volume 440.43051
_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 0.79459 0.54459 0.25000 1.00000
Tl2 Tl 0.20541 0.45541 0.75000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.77522 0.92068 0.11361 1.00000
Cl2 Cl 0.18165 0.91361 0.52208 1.00000
Cl3 Cl 0.69293 0.33839 0.61361 1.00000
Cl4 Cl 0.35545 0.10545 0.25000 1.00000
Cl5 Cl 0.89153 0.65957 0.97792 1.00000
Cl6 Cl 0.10847 0.34043 0.02208 1.00000
Cl7 Cl 0.64455 0.89455 0.75000 1.00000
Cl8 Cl 0.30707 0.66161 0.38639 1.00000
Cl9 Cl 0.81835 0.08639 0.47792 1.00000
Cl10 Cl 0.22478 0.07932 0.88639 1.00000
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