Pu6Mg2FeH
Alexandria ALEXAlex-ID: agm007256136 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_378_spg139
PuFe2 Pu2H5 Pu Mg
2024-05-29 09:43:53.095235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007256136).
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 agm007256136
data_agm007256136
_cell_length_a 7.01068
_cell_length_b 7.01068
_cell_length_c 7.01068
_cell_angle_alpha 119.90163
_cell_angle_beta 119.90163
_cell_angle_gamma 90.17047
_cell_volume 244.01078
_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 0.24154 0.24154 0.48309 1.00000
Pu2 Pu 0.75887 0.75887 0.00000 1.00000
Pu3 Pu 0.75846 0.24154 0.00000 1.00000
Pu4 Pu 0.24154 0.75846 0.00000 1.00000
Pu5 Pu 0.24113 0.24113 0.00000 1.00000
Pu6 Pu 0.75846 0.75846 0.51691 1.00000
Mg1 Mg 0.25000 0.75000 0.50000 1.00000
Mg2 Mg 0.75000 0.25000 0.50000 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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