Li12Tl6Hg
Alexandria ALEXAlex-ID: agm006113097 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_35_spg148
Li2Tl Li4TlHg3 Li4Tl3
2023-08-25 22:27:34.771307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113097).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006113097
data_agm006113097
_cell_length_a 7.77716
_cell_length_b 7.77716
_cell_length_c 7.77716
_cell_angle_alpha 106.98171
_cell_angle_beta 106.98171
_cell_angle_gamma 106.98170
_cell_volume 391.94480
_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
Li1 Li 0.46866 0.18416 0.58886 1.00000
Li2 Li 0.18416 0.58886 0.46866 1.00000
Li3 Li 0.58886 0.46866 0.18416 1.00000
Li4 Li 0.53134 0.81584 0.41114 1.00000
Li5 Li 0.81584 0.41114 0.53134 1.00000
Li6 Li 0.41114 0.53134 0.81584 1.00000
Li7 Li 0.26769 0.13740 0.84016 1.00000
Li8 Li 0.15984 0.73231 0.86260 1.00000
Li9 Li 0.86260 0.15984 0.73231 1.00000
Li10 Li 0.73231 0.86260 0.15984 1.00000
Li11 Li 0.84016 0.26769 0.13740 1.00000
Li12 Li 0.13740 0.84016 0.26769 1.00000
Tl1 Tl 0.08018 0.20715 0.47548 1.00000
Tl2 Tl 0.79285 0.52452 0.91982 1.00000
Tl3 Tl 0.52452 0.91982 0.79285 1.00000
Tl4 Tl 0.91982 0.79285 0.52452 1.00000
Tl5 Tl 0.20715 0.47548 0.08018 1.00000
Tl6 Tl 0.47548 0.08018 0.20715 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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