Pr3Cu7Si4
Alexandria ALEXAlex-ID: agm005696012 · 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
A3B4C7_31_spg12
Pr3(CuSi)4 Cu
2023-06-29 17:30:52.527559
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696012).
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 agm005696012
data_agm005696012
_cell_length_a 4.18772
_cell_length_b 8.06417
_cell_length_c 7.96583
_cell_angle_alpha 69.57875
_cell_angle_beta 74.76045
_cell_angle_gamma 74.95072
_cell_volume 239.00586
_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
Pr1 Pr 0.30635 0.19439 0.19291 1.00000
Pr2 Pr 0.69365 0.80561 0.80709 1.00000
Pr3 Pr 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.32920 0.81992 0.52168 1.00000
Cu2 Cu 0.49718 0.21547 0.79017 1.00000
Cu3 Cu 0.85345 0.38295 0.91014 1.00000
Cu4 Cu 0.67080 0.18008 0.47832 1.00000
Cu5 Cu 0.14655 0.61705 0.08986 1.00000
Cu6 Cu 0.00000 0.00000 0.00000 1.00000
Cu7 Cu 0.50282 0.78453 0.20983 1.00000
Si1 Si 0.65954 0.47030 0.21062 1.00000
Si2 Si 0.34046 0.52970 0.78938 1.00000
Si3 Si 0.88053 0.90400 0.33494 1.00000
Si4 Si 0.11947 0.09600 0.66506 1.00000
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