Np5BSb3
Alexandria ALEXAlex-ID: agm072848271 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1188_spg6
NpB2 Np4Sb5 Np2Sb
2024-09-26 06:51:39.751437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072848271).
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 agm072848271
data_agm072848271
_cell_length_a 5.97747
_cell_length_b 5.40529
_cell_length_c 6.22837
_cell_angle_alpha 84.03587
_cell_angle_beta 86.09851
_cell_angle_gamma 78.39797
_cell_volume 195.83002
_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 0.78843 0.86696 0.36562 1.00000
Np2 Np 0.07686 0.69158 0.10412 1.00000
Np3 Np 0.76300 0.41936 0.53134 1.00000
Np4 Np 0.46004 0.04085 0.81986 1.00000
Np5 Np 0.04952 0.08458 0.87493 1.00000
B1 B 0.84542 0.75235 0.76441 1.00000
Sb1 Sb 0.23005 0.59552 0.61847 1.00000
Sb2 Sb 0.24555 0.12114 0.32775 1.00000
Sb3 Sb 0.62722 0.47998 0.04808 1.00000
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