GaCu2Pd5Pt
Alexandria ALEXAlex-ID: agm005175879 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_205_spg140
Ga(CuPd3)2 GaCuPd4 Pd3Pt2 CuPt
2023-01-20 00:51:26.756748
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005175879).
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 agm005175879
data_agm005175879
_cell_length_a 6.25902
_cell_length_b 6.25902
_cell_length_c 8.47948
_cell_angle_alpha 111.65820
_cell_angle_beta 111.65820
_cell_angle_gamma 90.00000
_cell_volume 283.34880
_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
Ga1 Ga 0.25000 0.25000 0.50000 1.00000
Ga2 Ga 0.75000 0.75000 0.50000 1.00000
Cu1 Cu 0.12339 0.37661 0.00000 1.00000
Cu2 Cu 0.62339 0.12339 1.00000 1.00000
Cu3 Cu 0.37661 0.87661 0.00000 1.00000
Cu4 Cu 0.87661 0.62339 0.00000 1.00000
Pd1 Pd 0.90782 0.40782 0.28970 1.00000
Pd2 Pd 0.61813 0.11813 0.71030 1.00000
Pd3 Pd 0.09218 0.59218 0.71030 1.00000
Pd4 Pd 0.11813 0.09218 0.71030 1.00000
Pd5 Pd 0.59218 0.61813 0.71030 1.00000
Pd6 Pd 0.88187 0.90782 0.28970 1.00000
Pd7 Pd 0.40782 0.38187 0.28970 1.00000
Pd8 Pd 0.38187 0.88187 0.28970 1.00000
Pd9 Pd 0.50000 0.50000 0.00000 1.00000
Pd10 Pd 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.25000 0.75000 0.50000 1.00000
Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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