Pr2Zn5Au12
Alexandria ALEXAlex-ID: agm005679246 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_274_spg166
Pr(ZnAu2)2 ZnAu Pr14Au51
2023-06-26 15:33:55.478677
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679246).
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 agm005679246
data_agm005679246
_cell_length_a 7.22271
_cell_length_b 7.22271
_cell_length_c 7.22271
_cell_angle_alpha 81.30483
_cell_angle_beta 81.30483
_cell_angle_gamma 81.30483
_cell_volume 364.99053
_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 0.64835 0.64835 0.64835 1.00000
Pr2 Pr 0.35165 0.35165 0.35165 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.50000 0.00000 1.00000
Zn3 Zn 0.50000 0.00000 0.00000 1.00000
Zn4 Zn 0.90309 0.90309 0.90309 1.00000
Zn5 Zn 0.09691 0.09691 0.09691 1.00000
Au1 Au 0.30412 0.69588 1.00000 1.00000
Au2 Au 0.69588 1.00000 0.30412 1.00000
Au3 Au 0.00000 0.30412 0.69588 1.00000
Au4 Au 0.69588 0.30412 0.00000 1.00000
Au5 Au 0.30412 0.00000 0.69588 1.00000
Au6 Au 1.00000 0.69588 0.30412 1.00000
Au7 Au 0.34077 0.34077 0.86390 1.00000
Au8 Au 0.34077 0.86390 0.34077 1.00000
Au9 Au 0.86390 0.34077 0.34077 1.00000
Au10 Au 0.65923 0.13610 0.65923 1.00000
Au11 Au 0.65923 0.65923 0.13610 1.00000
Au12 Au 0.13610 0.65923 0.65923 1.00000
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