Pr2Pu3ThS6
Alexandria ALEXAlex-ID: agm033675082 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_598_spg1
Pr2PuS3 PuThS2 Pr2Pu3S5
2025-04-01 22:19:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033675082).
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 agm033675082
data_agm033675082
_cell_length_a 8.99676
_cell_length_b 8.99676
_cell_length_c 8.06543
_cell_angle_alpha 76.60177
_cell_angle_beta 103.39823
_cell_angle_gamma 154.30871
_cell_volume 274.90642
_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 0.83385 0.16615 0.16729 1.00000
Pr2 Pr 0.16615 0.83385 0.83271 1.00000
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Pu2 Pu 0.83281 0.16719 0.66588 1.00000
Pu3 Pu 0.16719 0.83281 0.33412 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
S1 S 0.33133 0.66867 0.42474 1.00000
S2 S 0.66407 0.33593 0.09151 1.00000
S3 S 0.66867 0.33133 0.57526 1.00000
S4 S 0.99641 0.00359 0.75497 1.00000
S5 S 0.00359 0.99641 0.24503 1.00000
S6 S 0.33593 0.66407 0.90849 1.00000
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