Pr3(Zn2Hg)2
Alexandria ALEXAlex-ID: agm019257524 · 空间群: Cccm (#66)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1166_spg66
PrZn4 Pr3Hg4 PrZn2
2025-03-24 13:46:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019257524).
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 agm019257524
data_agm019257524
_cell_length_a 8.17368
_cell_length_b 8.17368
_cell_length_c 7.44582
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.19519
_cell_volume 429.95249
_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 0.83441 0.16559 0.75000 1.00000
Pr2 Pr 0.16559 0.83441 0.75000 1.00000
Pr3 Pr 0.16559 0.83441 0.25000 1.00000
Pr4 Pr 0.83441 0.16559 0.25000 1.00000
Pr5 Pr 0.50000 0.50000 0.25000 1.00000
Pr6 Pr 0.50000 0.50000 0.75000 1.00000
Zn1 Zn 0.84573 0.83458 0.50000 1.00000
Zn2 Zn 0.83458 0.84573 0.00000 1.00000
Zn3 Zn 0.15427 0.16542 0.50000 1.00000
Zn4 Zn 0.16542 0.15427 0.00000 1.00000
Zn5 Zn 0.48786 0.15469 0.00000 1.00000
Zn6 Zn 0.15469 0.48786 0.50000 1.00000
Zn7 Zn 0.51214 0.84531 0.00000 1.00000
Zn8 Zn 0.84531 0.51214 0.50000 1.00000
Hg1 Hg 0.49973 0.17861 0.50000 1.00000
Hg2 Hg 0.17861 0.49973 0.00000 1.00000
Hg3 Hg 0.50027 0.82139 0.50000 1.00000
Hg4 Hg 0.82139 0.50027 0.00000 1.00000
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