Sn4Hg2Sb3
Alexandria ALEXAlex-ID: agm005652354 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1344_spg12
Hg Sn4Sb3
2023-06-28 23:45:16.221080
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652354).
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 agm005652354
data_agm005652354
_cell_length_a 4.30331
_cell_length_b 8.86327
_cell_length_c 8.96180
_cell_angle_alpha 122.35993
_cell_angle_beta 90.00000
_cell_angle_gamma 104.04956
_cell_volume 276.55203
_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 0.79326 0.58651 0.88400 1.00000
Sn2 Sn 0.20674 0.41349 0.11600 1.00000
Sn3 Sn 0.47462 0.94923 0.21938 1.00000
Sn4 Sn 0.52538 0.05077 0.78062 1.00000
Hg1 Hg 0.67799 0.35599 0.45380 1.00000
Hg2 Hg 0.32201 0.64401 0.54620 1.00000
Sb1 Sb 0.85830 0.71659 0.27362 1.00000
Sb2 Sb 0.14170 0.28341 0.72638 1.00000
Sb3 Sb 0.00000 0.00000 0.00000 1.00000
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