Pr3Nd2PuSe6
Alexandria ALEXAlex-ID: agm034008294 · 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_201_spg12
Nd2PuSe3 Pr2PuSe3 Pr4NdSe5
2024-08-25 00:04:46.317722
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034008294).
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 agm034008294
data_agm034008294
_cell_length_a 9.47189
_cell_length_b 9.47189
_cell_length_c 8.48584
_cell_angle_alpha 76.95976
_cell_angle_beta 76.95976
_cell_angle_gamma 25.77945
_cell_volume 322.11323
_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 0.50000 0.50000 0.50000 1.00000
Pr2 Pr 0.16531 0.16531 0.66880 1.00000
Pr3 Pr 0.83469 0.83469 0.33120 1.00000
Nd1 Nd 0.83182 0.83182 0.83550 1.00000
Nd2 Nd 0.16818 0.16818 0.16450 1.00000
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.33569 0.33569 0.08036 1.00000
Se2 Se 0.66720 0.66720 0.41452 1.00000
Se3 Se 0.66431 0.66431 0.91964 1.00000
Se4 Se 0.00171 0.00171 0.24207 1.00000
Se5 Se 0.99829 0.99829 0.75793 1.00000
Se6 Se 0.33280 0.33280 0.58548 1.00000
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