Sr6Si2Hg
Alexandria ALEXAlex-ID: agm005696201 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_160_spg71
Sr2Si Sr4Hg3 Sr
2023-07-09 13:50:10.119410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696201).
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 agm005696201
data_agm005696201
_cell_length_a 9.49082
_cell_length_b 9.49082
_cell_length_c 9.49082
_cell_angle_alpha 106.10869
_cell_angle_beta 111.90437
_cell_angle_gamma 110.45558
_cell_volume 656.29645
_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
Sr1 Sr 0.53800 0.71902 0.81899 1.00000
Sr2 Sr 0.46200 0.28098 0.18101 1.00000
Sr3 Sr 0.09997 0.28098 0.81898 1.00000
Sr4 Sr 0.90003 0.71902 0.18102 1.00000
Sr5 Sr 0.79922 0.76285 0.56208 1.00000
Sr6 Sr 0.20078 0.23715 0.43792 1.00000
Sr7 Sr 0.20078 0.76285 0.96363 1.00000
Sr8 Sr 0.79922 0.23715 0.03637 1.00000
Sr9 Sr 0.68836 0.36597 0.67761 1.00000
Sr10 Sr 0.31164 0.63403 0.32239 1.00000
Sr11 Sr 0.31164 0.98925 0.67761 1.00000
Sr12 Sr 0.68836 0.01075 0.32239 1.00000
Si1 Si 0.50000 0.39331 0.89331 1.00000
Si2 Si 0.50000 0.60669 0.10669 1.00000
Si3 Si 0.62765 0.00000 0.62765 1.00000
Si4 Si 0.37235 1.00000 0.37235 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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