Pm3(CuNi2)2
Alexandria ALEXAlex-ID: agm005605671 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_689_spg187
Pm3Cu2Ni7 PmCu2 PmNi
2023-06-30 22:06:37.490463
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605671).
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 agm005605671
data_agm005605671
_cell_length_a 4.09863
_cell_length_b 4.09863
_cell_length_c 23.26843
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 338.51309
_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 0.33333 0.66667 0.25595 1.00000
Pm2 Pm 0.33333 0.66667 0.58462 1.00000
Pm3 Pm 0.33333 0.66667 0.91588 1.00000
Pm4 Pm 0.33333 0.66667 0.07768 1.00000
Pm5 Pm 0.33333 0.66667 0.41740 1.00000
Pm6 Pm 0.33333 0.66667 0.74838 1.00000
Cu1 Cu 0.00000 0.00000 0.16697 1.00000
Cu2 Cu 0.00000 0.00000 0.50079 1.00000
Cu3 Cu 0.00000 0.00000 0.83218 1.00000
Cu4 Cu 0.66667 0.33333 0.16676 1.00000
Ni1 Ni 0.66667 0.33333 0.50046 1.00000
Ni2 Ni 0.66667 0.33333 0.83232 1.00000
Ni3 Ni 0.66667 0.33333 0.99918 1.00000
Ni4 Ni 0.66667 0.33333 0.33459 1.00000
Ni5 Ni 0.66667 0.33333 0.66659 1.00000
Ni6 Ni 0.00000 0.00000 0.33474 1.00000
Ni7 Ni 0.00000 0.00000 0.66656 1.00000
Ni8 Ni 0.00000 0.00000 0.99895 1.00000
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