Tl2HgPb6
Alexandria ALEXAlex-ID: agm005651452 · 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
AB2C6_654_spg15
Tl2Pb7 Hg TlPb
2023-07-07 08:21:47.482943
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651452).
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 agm005651452
data_agm005651452
_cell_length_a 8.74432
_cell_length_b 9.10730
_cell_length_c 8.74432
_cell_angle_alpha 63.97124
_cell_angle_beta 84.64321
_cell_angle_gamma 63.97123
_cell_volume 558.01490
_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 0.46055 0.91799 0.20491 1.00000
Tl2 Tl 0.79509 0.58201 0.53945 1.00000
Tl3 Tl 0.53945 0.08201 0.79509 1.00000
Tl4 Tl 0.20491 0.41799 0.46055 1.00000
Hg1 Hg 0.87531 0.75000 0.12469 1.00000
Hg2 Hg 0.12469 0.25000 0.87531 1.00000
Pb1 Pb 0.43413 0.52688 0.68348 1.00000
Pb2 Pb 0.31652 0.97312 0.56587 1.00000
Pb3 Pb 0.56587 0.47312 0.31652 1.00000
Pb4 Pb 0.68348 0.02688 0.43413 1.00000
Pb5 Pb 0.90312 0.13763 0.64200 1.00000
Pb6 Pb 0.35800 0.36237 0.09688 1.00000
Pb7 Pb 0.09688 0.86237 0.35800 1.00000
Pb8 Pb 0.64200 0.63763 0.90312 1.00000
Pb9 Pb 0.22184 0.81730 0.98592 1.00000
Pb10 Pb 0.01408 0.68270 0.77816 1.00000
Pb11 Pb 0.77816 0.18270 0.01408 1.00000
Pb12 Pb 0.98592 0.31730 0.22184 1.00000
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