AcPuScSi2
Alexandria ALEXAlex-ID: agm005019152 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1563_spg119
Pu2Sc3Si4 Ac3Si2 Pu
2022-08-04 18:35:14.036949
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005019152).
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 agm005019152
data_agm005019152
_cell_length_a 4.51023
_cell_length_b 4.51023
_cell_length_c 6.88804
_cell_angle_alpha 109.11081
_cell_angle_beta 109.11081
_cell_angle_gamma 90.00000
_cell_volume 124.19408
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.75000 0.25000 0.50000 1.00000
Sc1 Sc 0.25000 0.75000 0.50000 1.00000
Si1 Si 0.60080 0.60080 0.20159 1.00000
Si2 Si 0.39920 0.39920 0.79841 1.00000
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