Pu8Fe5H
Alexandria ALEXAlex-ID: agm006558151 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_189_spg82
Pu2H5 PuFe2 Pu
2024-03-01 19:47:59.655623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006558151).
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 agm006558151
data_agm006558151
_cell_length_a 6.23979
_cell_length_b 6.88620
_cell_length_c 7.33592
_cell_angle_alpha 111.39166
_cell_angle_beta 113.59523
_cell_angle_gamma 105.87257
_cell_volume 234.21089
_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 0.24942 0.01550 0.91590 1.00000
Pu2 Pu 0.60739 0.74928 0.68445 1.00000
Pu3 Pu 0.13895 0.39697 0.51034 1.00000
Pu4 Pu 0.40771 0.77187 0.29096 1.00000
Pu5 Pu 0.61099 0.26321 0.79968 1.00000
Pu6 Pu 0.97254 0.84925 0.22560 1.00000
Pu7 Pu 0.11305 0.31526 0.12845 1.00000
Pu8 Pu 0.84792 0.58011 0.39403 1.00000
Fe1 Fe 0.64744 0.02242 0.14342 1.00000
Fe2 Fe 0.53367 0.22992 0.43588 1.00000
Fe3 Fe 0.99802 0.55807 0.82665 1.00000
Fe4 Fe 0.42059 0.51631 0.94748 1.00000
Fe5 Fe 0.92348 0.11104 0.61325 1.00000
H1 H 0.27884 0.87077 0.58392 1.00000
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