K3Tl9Hg2
Alexandria ALEXAlex-ID: agm005606405 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_15_spg71
K6Tl17 KTlHg Tl
2023-06-14 05:23:56.559437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606405).
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 agm005606405
data_agm005606405
_cell_length_a 5.34900
_cell_length_b 9.84546
_cell_length_c 9.84546
_cell_angle_alpha 73.95002
_cell_angle_beta 74.23765
_cell_angle_gamma 74.23765
_cell_volume 468.59460
_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
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.69679 0.30321 0.30321 1.00000
K3 K 0.30321 0.69679 0.69679 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.65871 0.97636 0.70622 1.00000
Tl3 Tl 0.34129 0.02364 0.29378 1.00000
Tl4 Tl 0.65871 0.70622 0.97636 1.00000
Tl5 Tl 0.34129 0.29378 0.02364 1.00000
Tl6 Tl 0.86464 0.85943 0.41130 1.00000
Tl7 Tl 0.13536 0.14057 0.58870 1.00000
Tl8 Tl 0.86464 0.41130 0.85943 1.00000
Tl9 Tl 0.13536 0.58870 0.14057 1.00000
Hg1 Hg 0.50000 0.32642 0.67358 1.00000
Hg2 Hg 0.50000 0.67358 0.32642 1.00000
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