Pu2MgReN5
Alexandria ALEXAlex-ID: agm005163433 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
PuMg3N4 Mg3ReN4 Pu3ReN6 Re
2023-01-16 21:17:39.621683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005163433).
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
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# CIF generated by HEAS from Alexandria entry agm005163433
data_agm005163433
_cell_length_a 3.35358
_cell_length_b 6.81299
_cell_length_c 9.83018
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.24781
_cell_volume 217.69048
_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
Pu1 Pu 0.84777 0.69555 0.79769 1.00000
Pu2 Pu 0.11500 0.23000 0.68937 1.00000
Pu3 Pu 0.15223 0.30445 0.29769 1.00000
Pu4 Pu 0.88500 0.77000 0.18937 1.00000
Mg1 Mg 0.78565 0.57129 0.50620 1.00000
Mg2 Mg 0.21435 0.42871 0.00620 1.00000
Re1 Re 0.52692 0.05384 0.95976 1.00000
Re2 Re 0.47308 0.94616 0.45976 1.00000
N1 N 0.37377 0.74755 0.00813 1.00000
N2 N 0.67681 0.35362 0.86482 1.00000
N3 N 0.48523 0.97046 0.77769 1.00000
N4 N 0.28123 0.56246 0.67026 1.00000
N5 N 0.94957 0.89913 0.55005 1.00000
N6 N 0.62623 0.25245 0.50813 1.00000
N7 N 0.32319 0.64638 0.36482 1.00000
N8 N 0.51477 0.02954 0.27769 1.00000
N9 N 0.71877 0.43754 0.17026 1.00000
N10 N 0.05043 0.10087 0.05005 1.00000
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