Pu2Co2Si5Ir
Alexandria ALEXAlex-ID: agm047008568 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_56_spg15
Pu2Co3Si5 Pu(SiIr)2 PuCoSi3
2024-11-01 07:32:25.818442
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047008568).
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 agm047008568
data_agm047008568
_cell_length_a 7.94814
_cell_length_b 7.94814
_cell_length_c 5.60258
_cell_angle_alpha 70.35383
_cell_angle_beta 70.35383
_cell_angle_gamma 92.86656
_cell_volume 308.57432
_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 0.13134 0.40285 0.23615 1.00000
Pu2 Pu 0.59715 0.86866 0.26385 1.00000
Pu3 Pu 0.86866 0.59715 0.76385 1.00000
Pu4 Pu 0.40285 0.13134 0.73615 1.00000
Co1 Co 0.73362 0.45759 0.37489 1.00000
Co2 Co 0.54241 0.26638 0.12511 1.00000
Co3 Co 0.26638 0.54241 0.62511 1.00000
Co4 Co 0.45759 0.73362 0.87489 1.00000
Si1 Si 0.93357 0.72302 0.17309 1.00000
Si2 Si 0.27698 0.06643 0.32691 1.00000
Si3 Si 0.06643 0.27698 0.82691 1.00000
Si4 Si 0.72302 0.93357 0.67309 1.00000
Si5 Si 0.48742 0.51258 0.25000 1.00000
Si6 Si 0.51258 0.48742 0.75000 1.00000
Si7 Si 0.78227 0.21773 0.25000 1.00000
Si8 Si 0.21773 0.78227 0.75000 1.00000
Si9 Si 0.23280 0.76720 0.25000 1.00000
Si10 Si 0.76720 0.23280 0.75000 1.00000
Ir1 Ir 0.99909 0.00091 0.25000 1.00000
Ir2 Ir 0.00091 0.99909 0.75000 1.00000
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