Pu3Mn3Si8
Alexandria ALEXAlex-ID: agm005679977 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_34_spg71
PuMnSi2 PuSi2 MnSi
2023-06-29 11:19:39.258145
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679977).
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 agm005679977
data_agm005679977
_cell_length_a 4.02872
_cell_length_b 7.66055
_cell_length_c 7.66055
_cell_angle_alpha 76.27539
_cell_angle_beta 74.75468
_cell_angle_gamma 74.75467
_cell_volume 216.45577
_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 0.50000 0.50000 1.00000
Pu2 Pu 0.81830 0.18170 0.18170 1.00000
Pu3 Pu 0.18170 0.81830 0.81830 1.00000
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 1.00000 0.78696 0.21304 1.00000
Mn3 Mn 0.00000 0.21304 0.78696 1.00000
Si1 Si 0.61929 0.09751 0.66392 1.00000
Si2 Si 0.38071 0.90249 0.33608 1.00000
Si3 Si 0.61929 0.66392 0.09751 1.00000
Si4 Si 0.38071 0.33608 0.90249 1.00000
Si5 Si 0.83739 0.79823 0.52698 1.00000
Si6 Si 0.16261 0.20177 0.47302 1.00000
Si7 Si 0.83739 0.52698 0.79823 1.00000
Si8 Si 0.16261 0.47302 0.20177 1.00000
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