Pu4MgPa3P8
Alexandria ALEXAlex-ID: agm004736675 · 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
Pu(PaP2)2 Pu3PaP4 PuPaP2 Mg3P2
2023-02-04 19:14:10.809277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736675).
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 agm004736675
data_agm004736675
_cell_length_a 7.95350
_cell_length_b 7.94074
_cell_length_c 7.95351
_cell_angle_alpha 120.05386
_cell_angle_beta 119.99996
_cell_angle_gamma 90.00000
_cell_volume 354.90252
_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 0.50000 0.00000 0.00000 1.00000
Pu2 Pu 0.50000 0.00000 0.50000 1.00000
Pu3 Pu 0.00000 0.00000 0.00000 1.00000
Pu4 Pu 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.00000 0.50000 0.00000 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
Pa2 Pa 0.50000 0.50000 0.50000 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
P1 P 0.24806 0.74435 0.99628 1.00000
P2 P 0.24806 0.74434 0.49612 1.00000
P3 P 0.25019 0.25057 0.50038 1.00000
P4 P 0.74822 0.74435 0.99628 1.00000
P5 P 0.25178 0.25565 0.00372 1.00000
P6 P 0.74981 0.74943 0.49962 1.00000
P7 P 0.75194 0.25566 0.50388 1.00000
P8 P 0.75194 0.25565 0.00372 1.00000
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