Pu(Al3S4)2
Alexandria ALEXAlex-ID: agm003700935 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_65_spg148
Pu3S4 Al2S3 Al
2022-04-13 10:34:13.322815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003700935).
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 agm003700935
data_agm003700935
_cell_length_a 6.66742
_cell_length_b 6.66742
_cell_length_c 6.66742
_cell_angle_alpha 93.71339
_cell_angle_beta 93.71339
_cell_angle_gamma 93.71339
_cell_volume 294.44532
_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 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.65760 0.38686 0.75430 1.00000
Al2 Al 0.38686 0.75430 0.65760 1.00000
Al3 Al 0.75430 0.65760 0.38686 1.00000
Al4 Al 0.34240 0.61314 0.24570 1.00000
Al5 Al 0.61314 0.24570 0.34240 1.00000
Al6 Al 0.24570 0.34240 0.61314 1.00000
S1 S 0.73448 0.73448 0.73448 1.00000
S2 S 0.26552 0.26552 0.26552 1.00000
S3 S 0.61850 0.90803 0.21036 1.00000
S4 S 0.90803 0.21036 0.61850 1.00000
S5 S 0.21036 0.61850 0.90803 1.00000
S6 S 0.38150 0.09197 0.78964 1.00000
S7 S 0.09197 0.78964 0.38150 1.00000
S8 S 0.78964 0.38150 0.09197 1.00000
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