Np6Al
Alexandria ALEXAlex-ID: agm010141935 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6_115_spg140
NpAl2 Np
2024-03-10 03:29:29.283934
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010141935).
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 agm010141935
data_agm010141935
_cell_length_a 7.65369
_cell_length_b 7.65369
_cell_length_c 7.65369
_cell_angle_alpha 96.71882
_cell_angle_beta 96.71882
_cell_angle_gamma 139.99657
_cell_volume 270.82749
_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 0.10063 0.60063 0.70127 1.00000
Np2 Np 0.60063 0.89937 0.50000 1.00000
Np3 Np 0.39937 0.10063 0.50000 1.00000
Np4 Np 0.89937 0.39937 0.29873 1.00000
Np5 Np 0.90535 0.76007 0.66542 1.00000
Np6 Np 0.76007 0.09465 0.85472 1.00000
Np7 Np 0.23993 0.90535 0.14528 1.00000
Np8 Np 0.09465 0.23993 0.33458 1.00000
Np9 Np 0.73993 0.59465 0.33458 1.00000
Np10 Np 0.26007 0.40535 0.66542 1.00000
Np11 Np 0.40535 0.73993 0.14528 1.00000
Np12 Np 0.59465 0.26007 0.85472 1.00000
Al1 Al 0.25000 0.25000 0.00000 1.00000
Al2 Al 0.75000 0.75000 0.00000 1.00000
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