Np4PbSe8
Alexandria ALEXAlex-ID: agm097477482 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_158_spg12
Np3Se5 PbSe NpSe2
2025-06-18 19:17:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097477482).
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 agm097477482
data_agm097477482
_cell_length_a 8.38969
_cell_length_b 8.39008
_cell_length_c 7.21604
_cell_angle_alpha 90.34669
_cell_angle_beta 89.65790
_cell_angle_gamma 120.32392
_cell_volume 438.43410
_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 0.99693 0.00307 0.00005 1.00000
Np2 Np 0.99687 0.50310 0.00023 1.00000
Np3 Np 0.49690 0.50310 0.99995 1.00000
Np4 Np 0.49690 0.00313 0.00023 1.00000
Pb1 Pb 0.99686 0.00314 0.50005 1.00000
Se1 Se 0.83055 0.16936 0.78201 1.00000
Se2 Se 0.83070 0.67121 0.78225 1.00000
Se3 Se 0.33005 0.67005 0.79535 1.00000
Se4 Se 0.32885 0.16938 0.78233 1.00000
Se5 Se 0.66500 0.83672 0.21778 1.00000
Se6 Se 0.66360 0.33630 0.20498 1.00000
Se7 Se 0.16320 0.33494 0.21785 1.00000
Se8 Se 0.16322 0.83687 0.21844 1.00000
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