PmPr2(PuSe2)3
Alexandria ALEXAlex-ID: agm047452938 · 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_42_spg12
Pr2PuSe3 Pr2Pu3Se5 Pm2PuSe3
2024-10-26 03:09:09.637865
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047452938).
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 agm047452938
data_agm047452938
_cell_length_a 7.24428
_cell_length_b 7.24428
_cell_length_c 7.29728
_cell_angle_alpha 80.47056
_cell_angle_beta 80.47056
_cell_angle_gamma 120.01426
_cell_volume 312.89079
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Pr1 Pr 0.66642 0.33358 0.50000 1.00000
Pr2 Pr 0.33358 0.66642 0.50000 1.00000
Pu1 Pu 0.83229 0.16771 0.00000 1.00000
Pu2 Pu 0.16771 0.83229 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.58350 0.91394 0.75837 1.00000
Se2 Se 0.75614 0.75614 0.24070 1.00000
Se3 Se 0.41650 0.08606 0.24163 1.00000
Se4 Se 0.91394 0.58350 0.75837 1.00000
Se5 Se 0.24386 0.24386 0.75930 1.00000
Se6 Se 0.08606 0.41650 0.24163 1.00000
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