Pr2Zn2HgPt5
Alexandria ALEXAlex-ID: agm005132292 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_50_spg127
Pr3HgPt8 PrHgPt PrZn2Pt3 Hg
2022-07-15 06:31:49.441808
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005132292).
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 agm005132292
data_agm005132292
_cell_length_a 3.89480
_cell_length_b 9.85609
_cell_length_c 9.85609
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 378.35056
_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 0.00000 0.67897 0.17897 1.00000
Pr2 Pr 0.00000 0.32103 0.82103 1.00000
Pr3 Pr 0.00000 0.17897 0.32103 1.00000
Pr4 Pr 0.00000 0.82103 0.67897 1.00000
Zn1 Zn 0.00000 0.11824 0.61824 1.00000
Zn2 Zn 0.00000 0.88176 0.38176 1.00000
Zn3 Zn 0.00000 0.61824 0.88176 1.00000
Zn4 Zn 0.00000 0.38176 0.11824 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.00000 0.50000 0.50000 1.00000
Pt1 Pt 0.50000 0.21080 0.06411 1.00000
Pt2 Pt 0.50000 0.78920 0.93589 1.00000
Pt3 Pt 0.50000 0.06411 0.78920 1.00000
Pt4 Pt 0.50000 0.71080 0.43589 1.00000
Pt5 Pt 0.50000 0.93589 0.21080 1.00000
Pt6 Pt 0.50000 0.28920 0.56411 1.00000
Pt7 Pt 0.50000 0.56411 0.71080 1.00000
Pt8 Pt 0.50000 0.43589 0.28920 1.00000
Pt9 Pt 0.50000 0.50000 0.00000 1.00000
Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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