Pm2MgNi3
Alexandria ALEXAlex-ID: agm003433697 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_132_spg69
Pm2MgNi2 PmMgNi4 PmNi
2022-02-13 14:25:44.129643
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003433697).
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 agm003433697
data_agm003433697
_cell_length_a 5.76947
_cell_length_b 5.76947
_cell_length_c 8.21603
_cell_angle_alpha 108.45264
_cell_angle_beta 108.45264
_cell_angle_gamma 95.65372
_cell_volume 240.01103
_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 0.25000 0.75000 0.50000 1.00000
Pm2 Pm 0.76246 0.76246 0.00000 1.00000
Pm3 Pm 0.75000 0.25000 0.50000 1.00000
Pm4 Pm 0.23754 0.23754 1.00000 1.00000
Mg1 Mg 0.66464 0.66464 0.32928 1.00000
Mg2 Mg 0.33536 0.33536 0.67072 1.00000
Ni1 Ni 0.32375 0.83979 0.16354 1.00000
Ni2 Ni 0.16021 0.67625 0.83646 1.00000
Ni3 Ni 0.67625 0.16021 0.83646 1.00000
Ni4 Ni 0.83979 0.32375 0.16354 1.00000
Ni5 Ni 0.16244 0.16244 0.32488 1.00000
Ni6 Ni 0.83756 0.83756 0.67512 1.00000
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