Pm2Pr3Hg4
Alexandria ALEXAlex-ID: agm003336628 · 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_206_spg64
Pm2Hg PrHg
2022-02-02 08:38:47.439661
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003336628).
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 agm003336628
data_agm003336628
_cell_length_a 7.03754
_cell_length_b 8.31026
_cell_length_c 10.12476
_cell_angle_alpha 90.00000
_cell_angle_beta 110.33699
_cell_angle_gamma 90.00000
_cell_volume 555.22367
_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
Pm1 Pm 0.09410 0.58409 0.18820 1.00000
Pm2 Pm 0.90590 0.41591 0.81180 1.00000
Pm3 Pm 0.40590 0.08409 0.81180 1.00000
Pm4 Pm 0.59410 0.91591 0.18820 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.50000 0.50000 0.00000 1.00000
Pr3 Pr 0.51039 0.75000 0.52078 1.00000
Pr4 Pr 0.98961 0.25000 0.47922 1.00000
Pr5 Pr 0.48961 0.25000 0.47922 1.00000
Pr6 Pr 0.01039 0.75000 0.52078 1.00000
Hg1 Hg 0.67955 0.75000 0.85910 1.00000
Hg2 Hg 0.82045 0.25000 0.14090 1.00000
Hg3 Hg 0.32045 0.25000 0.14090 1.00000
Hg4 Hg 0.17955 0.75000 0.85910 1.00000
Hg5 Hg 0.16177 0.96551 0.32353 1.00000
Hg6 Hg 0.83823 0.03449 0.67647 1.00000
Hg7 Hg 0.33823 0.46551 0.67647 1.00000
Hg8 Hg 0.66177 0.53449 0.32353 1.00000
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