Sr3In2Hg7
Alexandria ALEXAlex-ID: agm024644306 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_231_spg139
SrInHg2 SrHg3
2024-11-13 18:46:28.494076
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024644306).
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 agm024644306
data_agm024644306
_cell_length_a 12.49267
_cell_length_b 12.49267
_cell_length_c 12.49267
_cell_angle_alpha 155.63306
_cell_angle_beta 155.63306
_cell_angle_gamma 34.73021
_cell_volume 331.51838
_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 0.50000 0.50000 0.00000 1.00000
Sr2 Sr 0.16690 0.16690 0.00000 1.00000
Sr3 Sr 0.83310 0.83310 0.00000 1.00000
In1 In 0.66873 0.66873 0.00000 1.00000
In2 In 0.33127 0.33127 0.00000 1.00000
Hg1 Hg 0.25000 0.75000 0.50000 1.00000
Hg2 Hg 0.75000 0.25000 0.50000 1.00000
Hg3 Hg 0.08418 0.58418 0.50000 1.00000
Hg4 Hg 0.00000 0.00000 0.00000 1.00000
Hg5 Hg 0.91582 0.41582 0.50000 1.00000
Hg6 Hg 0.41582 0.91582 0.50000 1.00000
Hg7 Hg 0.58418 0.08418 0.50000 1.00000
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