Sr(CdHg3)3
Alexandria ALEXAlex-ID: agm006016820 · 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
AB3C9_320_spg12
SrCd11 SrHg3 Hg
2023-08-10 08:37:35.291945
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016820).
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 agm006016820
data_agm006016820
_cell_length_a 6.08331
_cell_length_b 7.99476
_cell_length_c 8.05026
_cell_angle_alpha 82.23502
_cell_angle_beta 67.80048
_cell_angle_gamma 69.04762
_cell_volume 338.52982
_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 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.50000 0.50000 0.00000 1.00000
Cd2 Cd 0.00000 0.00000 0.50000 1.00000
Cd3 Cd 0.50000 0.00000 0.50000 1.00000
Hg1 Hg 0.70490 0.79091 0.78897 1.00000
Hg2 Hg 0.29510 0.20909 0.21103 1.00000
Hg3 Hg 0.50614 0.20909 0.78897 1.00000
Hg4 Hg 0.49386 0.79091 0.21103 1.00000
Hg5 Hg 0.64806 0.34976 0.35391 1.00000
Hg6 Hg 0.35194 0.65024 0.64609 1.00000
Hg7 Hg 0.99803 0.65024 0.35391 1.00000
Hg8 Hg 0.00197 0.34976 0.64609 1.00000
Hg9 Hg 0.00000 0.50000 0.00000 1.00000
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