Np3NiHg3
Alexandria ALEXAlex-ID: agm012632483 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_67_spg2
NpNi Np Hg
2024-07-19 18:33:30.463046
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012632483).
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 agm012632483
data_agm012632483
_cell_length_a 6.11676
_cell_length_b 6.11676
_cell_length_c 15.50214
_cell_angle_alpha 71.66600
_cell_angle_beta 71.66600
_cell_angle_gamma 33.14094
_cell_volume 299.52816
_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
Np1 Np 0.61714 0.61714 0.87750 1.00000
Np2 Np 0.38286 0.38286 0.12250 1.00000
Np3 Np 0.26049 0.26049 0.31562 1.00000
Np4 Np 0.73951 0.73951 0.68438 1.00000
Np5 Np 0.38350 0.38350 0.62529 1.00000
Np6 Np 0.61650 0.61650 0.37471 1.00000
Ni1 Ni 0.69724 0.69724 0.17787 1.00000
Ni2 Ni 0.30276 0.30276 0.82213 1.00000
Hg1 Hg 0.86129 0.86129 0.95179 1.00000
Hg2 Hg 0.13871 0.13871 0.04821 1.00000
Hg3 Hg 0.13511 0.13511 0.54482 1.00000
Hg4 Hg 0.86489 0.86489 0.45518 1.00000
Hg5 Hg 0.00210 0.00210 0.24927 1.00000
Hg6 Hg 0.99790 0.99790 0.75073 1.00000
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