DyPu(NbN2)2
Alexandria ALEXAlex-ID: agm014145458 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_346_spg74
DyNbN2 PuNbN2
2024-06-27 08:40:41.370051
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014145458).
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 agm014145458
data_agm014145458
_cell_length_a 6.56368
_cell_length_b 6.56368
_cell_length_c 6.56368
_cell_angle_alpha 119.72933
_cell_angle_beta 120.10407
_cell_angle_gamma 90.14465
_cell_volume 200.20073
_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
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Dy2 Dy 0.50000 0.00000 0.50000 1.00000
Pu1 Pu 0.50000 0.50000 0.50000 1.00000
Pu2 Pu 0.50000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.00000 0.50000 0.50000 1.00000
Nb3 Nb 0.00000 0.00000 0.50000 1.00000
Nb4 Nb 0.00000 0.50000 0.00000 1.00000
N1 N 0.75717 0.27143 0.01427 1.00000
N2 N 0.75717 0.74290 0.48573 1.00000
N3 N 0.24283 0.25710 0.51427 1.00000
N4 N 0.24283 0.72857 0.98573 1.00000
N5 N 0.75661 0.74329 0.01332 1.00000
N6 N 0.22997 0.74329 0.48668 1.00000
N7 N 0.77003 0.25671 0.51332 1.00000
N8 N 0.24339 0.25671 0.98668 1.00000
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