Sm2Ho3Hg4
Alexandria ALEXAlex-ID: agm003336619 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_75_spg64
SmHoHg2 Ho2Hg SmHg
2022-01-30 04:34:48.550885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003336619).
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 agm003336619
data_agm003336619
_cell_length_a 6.96894
_cell_length_b 8.11732
_cell_length_c 9.59183
_cell_angle_alpha 90.00000
_cell_angle_beta 111.30144
_cell_angle_gamma 90.00000
_cell_volume 505.53204
_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
Sm1 Sm 0.09552 0.58949 0.19104 1.00000
Sm2 Sm 0.90448 0.41051 0.80896 1.00000
Sm3 Sm 0.40448 0.08949 0.80896 1.00000
Sm4 Sm 0.59552 0.91051 0.19104 1.00000
Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Ho2 Ho 0.50000 0.50000 0.00000 1.00000
Ho3 Ho 0.51151 0.75000 0.52303 1.00000
Ho4 Ho 0.98849 0.25000 0.47697 1.00000
Ho5 Ho 0.48849 0.25000 0.47697 1.00000
Ho6 Ho 0.01151 0.75000 0.52303 1.00000
Hg1 Hg 0.68416 0.75000 0.86832 1.00000
Hg2 Hg 0.81584 0.25000 0.13168 1.00000
Hg3 Hg 0.31584 0.25000 0.13168 1.00000
Hg4 Hg 0.18416 0.75000 0.86832 1.00000
Hg5 Hg 0.16767 0.96975 0.33535 1.00000
Hg6 Hg 0.83233 0.03025 0.66465 1.00000
Hg7 Hg 0.33233 0.46975 0.66465 1.00000
Hg8 Hg 0.66767 0.53025 0.33535 1.00000
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