DyPu3(ThAs3)2
Alexandria ALEXAlex-ID: agm004620006 · 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_28_spg12
Pu2ThAs3 PuThAs2 Dy5ThAs6
2022-06-26 09:19:24.468638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004620006).
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 agm004620006
data_agm004620006
_cell_length_a 4.20189
_cell_length_b 8.34197
_cell_length_c 9.33843
_cell_angle_alpha 102.46131
_cell_angle_beta 103.00161
_cell_angle_gamma 90.00000
_cell_volume 311.02021
_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
Dy1 Dy 0.50000 0.00000 0.00000 1.00000
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Pu2 Pu 0.83311 0.16594 0.66623 1.00000
Pu3 Pu 0.16689 0.83406 0.33377 1.00000
Th1 Th 0.83504 0.66966 0.67008 1.00000
Th2 Th 0.16496 0.33034 0.32992 1.00000
As1 As 0.33387 0.92261 0.66773 1.00000
As2 As 0.66568 0.58714 0.33136 1.00000
As3 As 0.66613 0.07739 0.33227 1.00000
As4 As 0.99752 0.24893 0.99504 1.00000
As5 As 0.00248 0.75107 0.00496 1.00000
As6 As 0.33432 0.41286 0.66864 1.00000
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