Pr3(SmHg)4
Alexandria ALEXAlex-ID: agm003379972 · 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
A3B4C4_1_spg71
Sm2Hg Pr2Hg PrHg
2022-02-09 05:52:22.419201
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003379972).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003379972
data_agm003379972
_cell_length_a 4.87301
_cell_length_b 8.38943
_cell_length_c 9.67252
_cell_angle_alpha 115.70091
_cell_angle_beta 104.58996
_cell_angle_gamma 90.00000
_cell_volume 342.10413
_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
Pr1 Pr 0.11103 0.11103 0.22206 1.00000
Pr2 Pr 0.88897 0.88897 0.77794 1.00000
Pr3 Pr 0.00000 0.50000 0.00000 1.00000
Sm1 Sm 0.32963 0.12540 0.65926 1.00000
Sm2 Sm 0.67037 0.46615 0.34074 1.00000
Sm3 Sm 0.67037 0.87460 0.34074 1.00000
Sm4 Sm 0.32963 0.53385 0.65926 1.00000
Hg1 Hg 0.22275 0.72275 0.44551 1.00000
Hg2 Hg 0.77725 0.27725 0.55449 1.00000
Hg3 Hg 0.50000 0.81502 1.00000 1.00000
Hg4 Hg 0.50000 0.18498 0.00000 1.00000
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