Pu4Hf3ZrN8
Alexandria ALEXAlex-ID: agm043117136 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
PuZrN2 PuHfN2
2025-01-22 22:08:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043117136).
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 agm043117136
data_agm043117136
_cell_length_a 6.74778
_cell_length_b 6.74778
_cell_length_c 6.74778
_cell_angle_alpha 58.98490
_cell_angle_beta 58.98490
_cell_angle_gamma 58.98490
_cell_volume 212.22291
_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 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.00000 0.50000 0.50000 1.00000
Pu3 Pu 0.50000 0.50000 0.00000 1.00000
Pu4 Pu 0.50000 0.00000 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Hf2 Hf 0.00000 0.50000 0.00000 1.00000
Hf3 Hf 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
N1 N 0.74433 0.23595 0.74433 1.00000
N2 N 0.74433 0.74433 0.23595 1.00000
N3 N 0.75899 0.75899 0.75899 1.00000
N4 N 0.23595 0.74433 0.74433 1.00000
N5 N 0.76405 0.25567 0.25567 1.00000
N6 N 0.24101 0.24101 0.24101 1.00000
N7 N 0.25567 0.25567 0.76405 1.00000
N8 N 0.25567 0.76405 0.25567 1.00000
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