PmZn9Ru2
Alexandria ALEXAlex-ID: agm005936596 · 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
AB2C9_0_spg166
Pm2Zn4Ru Zn3Ru Pm3Zn11
2023-07-24 15:36:40.890999
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005936596).
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 agm005936596
data_agm005936596
_cell_length_a 5.09577
_cell_length_b 5.09577
_cell_length_c 8.69624
_cell_angle_alpha 72.96338
_cell_angle_beta 72.96338
_cell_angle_gamma 59.99994
_cell_volume 184.02975
_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 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.66634 0.66634 0.00097 1.00000
Zn2 Zn 0.33366 0.33366 0.99903 1.00000
Zn3 Zn 0.50000 0.50000 0.50000 1.00000
Zn4 Zn 0.40521 0.40521 0.27050 1.00000
Zn5 Zn 0.91908 0.40521 0.27050 1.00000
Zn6 Zn 0.40521 0.91908 0.27050 1.00000
Zn7 Zn 0.59479 0.59479 0.72950 1.00000
Zn8 Zn 0.59479 0.08092 0.72950 1.00000
Zn9 Zn 0.08092 0.59479 0.72950 1.00000
Ru1 Ru 0.85686 0.85686 0.42941 1.00000
Ru2 Ru 0.14314 0.14314 0.57059 1.00000
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