Pm6Ni2Ru
Alexandria ALEXAlex-ID: agm005696753 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_730_spg71
Pm3Ni PmNi Pm5Ru2
2023-07-08 22:48:04.503975
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696753).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005696753
data_agm005696753
_cell_length_a 8.43168
_cell_length_b 8.43168
_cell_length_c 8.43168
_cell_angle_alpha 109.03997
_cell_angle_beta 109.01940
_cell_angle_gamma 110.35794
_cell_volume 461.36324
_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 0.42775 0.25627 0.17147 1.00000
Pm2 Pm 0.57225 0.74373 0.82853 1.00000
Pm3 Pm 0.91520 0.74373 0.17147 1.00000
Pm4 Pm 0.08480 0.25627 0.82853 1.00000
Pm5 Pm 0.18121 0.73337 0.91458 1.00000
Pm6 Pm 0.81879 0.26663 0.08542 1.00000
Pm7 Pm 0.81879 0.73337 0.55216 1.00000
Pm8 Pm 0.18121 0.26663 0.44784 1.00000
Pm9 Pm 0.31421 0.98393 0.66971 1.00000
Pm10 Pm 0.68579 0.01607 0.33029 1.00000
Pm11 Pm 0.68579 0.35550 0.66971 1.00000
Pm12 Pm 0.31421 0.64450 0.33029 1.00000
Ni1 Ni 0.50000 0.38299 0.88299 1.00000
Ni2 Ni 0.50000 0.61701 0.11701 1.00000
Ni3 Ni 0.32541 1.00000 0.32541 1.00000
Ni4 Ni 0.67459 0.00000 0.67459 1.00000
Ru1 Ru 1.00000 0.50000 0.50000 1.00000
Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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