Pr6NpN8
Alexandria ALEXAlex-ID: agm005999645 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_227_spg148
Pr2NpN4 PrN
2023-09-07 13:35:08.700638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999645).
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 agm005999645
data_agm005999645
_cell_length_a 6.64605
_cell_length_b 6.64605
_cell_length_c 6.64605
_cell_angle_alpha 70.03376
_cell_angle_beta 70.03376
_cell_angle_gamma 70.03376
_cell_volume 250.78575
_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
Pr1 Pr 0.05074 0.49395 0.71018 1.00000
Pr2 Pr 0.28982 0.94926 0.50605 1.00000
Pr3 Pr 0.50605 0.28982 0.94926 1.00000
Pr4 Pr 0.49395 0.71018 0.05074 1.00000
Pr5 Pr 0.71018 0.05074 0.49395 1.00000
Pr6 Pr 0.94926 0.50605 0.28982 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
N1 N 0.15995 0.68208 0.90723 1.00000
N2 N 0.09277 0.84005 0.31792 1.00000
N3 N 0.31792 0.09277 0.84005 1.00000
N4 N 0.67498 0.67498 0.67498 1.00000
N5 N 0.32502 0.32502 0.32502 1.00000
N6 N 0.68208 0.90723 0.15995 1.00000
N7 N 0.90723 0.15995 0.68208 1.00000
N8 N 0.84005 0.31792 0.09277 1.00000
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