Pu2Hf4Zr3
Alexandria ALEXAlex-ID: agm005692136 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_610_spg15
HfZr2 Pu Hf
2023-06-29 13:43:45.028120
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692136).
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 agm005692136
data_agm005692136
_cell_length_a 6.14791
_cell_length_b 10.88333
_cell_length_c 10.02554
_cell_angle_alpha 62.55658
_cell_angle_beta 57.56170
_cell_angle_gamma 48.23883
_cell_volume 416.53952
_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 0.38063 0.15851 0.55416 1.00000
Pu2 Pu 0.15709 0.60095 0.88930 1.00000
Pu3 Pu 0.61937 0.84149 0.44584 1.00000
Pu4 Pu 0.84291 0.39905 0.11070 1.00000
Hf1 Hf 0.60600 0.71482 0.22118 1.00000
Hf2 Hf 0.18341 0.73024 0.10962 1.00000
Hf3 Hf 0.39400 0.28518 0.77882 1.00000
Hf4 Hf 0.81659 0.26976 0.89038 1.00000
Hf5 Hf 0.95146 0.17739 0.43958 1.00000
Hf6 Hf 0.73245 0.61899 0.77350 1.00000
Hf7 Hf 0.04854 0.82261 0.56042 1.00000
Hf8 Hf 0.26755 0.38101 0.22650 1.00000
Zr1 Zr 0.94681 0.04136 0.22270 1.00000
Zr2 Zr 0.49184 0.93378 0.88927 1.00000
Zr3 Zr 0.05319 0.95864 0.77730 1.00000
Zr4 Zr 0.50816 0.06622 0.11073 1.00000
Zr5 Zr 0.28046 0.51677 0.43882 1.00000
Zr6 Zr 0.71954 0.48323 0.56118 1.00000
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