PrDy3N4
Alexandria ALEXAlex-ID: agm006028443 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_13_spg13
DyN PrN
2023-10-02 03:50:07.920457
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006028443).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006028443
data_agm006028443
_cell_length_a 6.11214
_cell_length_b 6.11405
_cell_length_c 7.06879
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.45483
_cell_volume 249.07763
_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 0.75000 0.00000 0.87274 1.00000
Pr2 Pr 0.25000 0.00000 0.12726 1.00000
N1 N 0.00677 0.25306 0.62204 1.00000
N2 N 0.49735 0.25992 0.86547 1.00000
N3 N 0.50677 0.25306 0.37796 1.00000
N4 N 0.99735 0.25992 0.13453 1.00000
N5 N 0.00265 0.74008 0.86547 1.00000
N6 N 0.49323 0.74694 0.62204 1.00000
N7 N 0.50265 0.74008 0.13453 1.00000
N8 N 0.99323 0.74694 0.37796 1.00000
Dy1 Dy 0.75000 0.00000 0.37652 1.00000
Dy2 Dy 0.25000 0.00000 0.62348 1.00000
Dy3 Dy 0.75000 0.50000 0.62403 1.00000
Dy4 Dy 0.75000 0.50000 0.13022 1.00000
Dy5 Dy 0.25000 0.50000 0.37597 1.00000
Dy6 Dy 0.25000 0.50000 0.86978 1.00000
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