Tl2Sn2Hg15
Alexandria ALEXAlex-ID: agm008620122 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C15_72_spg2
Hg Sn Tl4Hg3
2024-05-28 08:35:07.545418
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008620122).
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 agm008620122
data_agm008620122
_cell_length_a 5.04874
_cell_length_b 9.16055
_cell_length_c 13.82568
_cell_angle_alpha 91.56740
_cell_angle_beta 85.25141
_cell_angle_gamma 122.51035
_cell_volume 537.26292
_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 0.72545 0.18847 0.25299 1.00000
Tl2 Tl 0.27455 0.81153 0.74701 1.00000
Sn1 Sn 0.95551 0.91133 0.15392 1.00000
Sn2 Sn 0.04449 0.08867 0.84608 1.00000
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
Hg2 Hg 0.50000 0.00000 0.50000 1.00000
Hg3 Hg 0.50000 0.00000 0.00000 1.00000
Hg4 Hg 0.25131 0.70808 0.19398 1.00000
Hg5 Hg 0.73178 0.72690 0.95922 1.00000
Hg6 Hg 0.87012 0.38768 0.59257 1.00000
Hg7 Hg 0.26822 0.27310 0.04078 1.00000
Hg8 Hg 0.12988 0.61232 0.40743 1.00000
Hg9 Hg 0.74869 0.29192 0.80602 1.00000
Hg10 Hg 0.08023 0.10246 0.62620 1.00000
Hg11 Hg 0.51680 0.47397 0.22311 1.00000
Hg12 Hg 0.67019 0.68198 0.57031 1.00000
Hg13 Hg 0.91977 0.89754 0.37380 1.00000
Hg14 Hg 0.48320 0.52603 0.77689 1.00000
Hg15 Hg 0.32981 0.31802 0.42969 1.00000
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