Ac4Si2Pd
Alexandria ALEXAlex-ID: agm003458064 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_926_spg15
Ac3Si2 AcPd
2022-03-01 04:08:27.629061
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458064).
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 agm003458064
data_agm003458064
_cell_length_a 8.63195
_cell_length_b 8.63178
_cell_length_c 8.63349
_cell_angle_alpha 114.12983
_cell_angle_beta 107.86955
_cell_angle_gamma 106.50515
_cell_volume 492.73643
_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 0.92443 0.22812 0.30376 1.00000
Ac2 Ac 0.32568 0.52180 0.19626 1.00000
Ac3 Ac 0.92435 0.62063 0.69617 1.00000
Ac4 Ac 0.77798 0.07985 0.69830 1.00000
Ac5 Ac 0.38159 0.07970 0.30177 1.00000
Ac6 Ac 0.32554 0.12945 0.80380 1.00000
Ac7 Ac 0.47183 0.67018 0.80173 1.00000
Ac8 Ac 0.86841 0.67007 0.19820 1.00000
Si1 Si 0.62492 0.37505 0.74995 1.00000
Si2 Si 0.62510 0.87497 0.25005 1.00000
Si3 Si 0.62500 0.37483 0.24991 1.00000
Si4 Si 0.12491 0.37508 0.75009 1.00000
Pd1 Pd 0.21568 0.71574 0.49999 1.00000
Pd2 Pd 0.03458 0.03452 0.00001 1.00000
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