Sn4Hg3Cl10
Alexandria ALEXAlex-ID: agm008299466 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C10_43_spg1
HgCl Hg SnCl2
2024-05-03 20:44:21.878188
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008299466).
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 agm008299466
data_agm008299466
_cell_length_a 5.30529
_cell_length_b 7.65014
_cell_length_c 15.23627
_cell_angle_alpha 104.00217
_cell_angle_beta 83.84124
_cell_angle_gamma 107.70816
_cell_volume 571.19819
_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
Sn1 Sn 0.85331 0.56371 0.85105 1.00000
Sn2 Sn 0.18914 0.47504 0.12850 1.00000
Sn3 Sn 0.48421 0.85218 0.37214 1.00000
Sn4 Sn 0.66701 0.10058 0.64036 1.00000
Hg1 Hg 0.09000 0.48283 0.58435 1.00000
Hg2 Hg 0.08982 0.48726 0.39676 1.00000
Hg3 Hg 0.61169 0.04176 0.02609 1.00000
Cl1 Cl 0.26066 0.88631 0.69868 1.00000
Cl2 Cl 0.83070 0.22899 0.84045 1.00000
Cl3 Cl 0.51341 0.44739 0.72378 1.00000
Cl4 Cl 0.85997 0.11212 0.32503 1.00000
Cl5 Cl 0.57694 0.47392 0.21496 1.00000
Cl6 Cl 0.27166 0.82671 0.19946 1.00000
Cl7 Cl 0.74150 0.79419 0.49619 1.00000
Cl8 Cl 0.38303 0.11774 0.50402 1.00000
Cl9 Cl 0.46160 0.56781 0.97580 1.00000
Cl10 Cl 0.11535 0.04145 0.02238 1.00000
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