PrPu2S3
Alexandria ALEXAlex-ID: agm005649673 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_565_spg194
Pr2Pu3S5 PuS
2023-08-25 04:08:02.291184
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649673).
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 agm005649673
data_agm005649673
_cell_length_a 3.99478
_cell_length_b 3.99478
_cell_length_c 19.87207
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 274.63666
_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
Pr1 Pr 0.00000 0.00000 0.25000 1.00000
Pr2 Pr 0.00000 0.00000 0.75000 1.00000
Pu1 Pu 0.33333 0.66667 0.91815 1.00000
Pu2 Pu 0.66667 0.33333 0.08185 1.00000
Pu3 Pu 0.66667 0.33333 0.41815 1.00000
Pu4 Pu 0.33333 0.66667 0.58185 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.33333 0.66667 0.15995 1.00000
S3 S 0.33333 0.66667 0.34005 1.00000
S4 S 0.00000 0.00000 0.50000 1.00000
S5 S 0.66667 0.33333 0.65995 1.00000
S6 S 0.66667 0.33333 0.84005 1.00000
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