Pu4HfZr3As8
Alexandria ALEXAlex-ID: agm051059080 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
PuZrAs2 PuHfAs2
2024-11-01 12:59:41.042532
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm051059080).
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 agm051059080
data_agm051059080
_cell_length_a 8.01611
_cell_length_b 8.01611
_cell_length_c 8.01611
_cell_angle_alpha 59.49514
_cell_angle_beta 59.49514
_cell_angle_gamma 59.49514
_cell_volume 360.04743
_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
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.00000 0.50000 0.50000 1.00000
Pu3 Pu 0.50000 0.00000 0.50000 1.00000
Pu4 Pu 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.50000 0.00000 1.00000
Zr2 Zr 0.00000 0.00000 0.50000 1.00000
Zr3 Zr 0.50000 0.00000 0.00000 1.00000
As1 As 0.74376 0.74376 0.24678 1.00000
As2 As 0.74376 0.24678 0.74376 1.00000
As3 As 0.75462 0.75462 0.75462 1.00000
As4 As 0.24678 0.74376 0.74376 1.00000
As5 As 0.75322 0.25624 0.25624 1.00000
As6 As 0.24538 0.24538 0.24538 1.00000
As7 As 0.25624 0.75322 0.25624 1.00000
As8 As 0.25624 0.25624 0.75322 1.00000
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