MnCu2Pd3
Alexandria ALEXAlex-ID: agm015706645 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1797_spg2
MnCu3Pd4 MnCuPd2
2025-04-15 06:58:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015706645).
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 agm015706645
data_agm015706645
_cell_length_a 5.36310
_cell_length_b 3.97855
_cell_length_c 8.02065
_cell_angle_alpha 90.00000
_cell_angle_beta 95.27094
_cell_angle_gamma 90.00000
_cell_volume 170.41600
_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
Mn1 Mn 0.39256 0.25000 0.25080 1.00000
Mn2 Mn 0.60744 0.75000 0.74920 1.00000
Cu1 Cu 0.86864 0.25000 0.58258 1.00000
Cu2 Cu 0.13136 0.75000 0.41742 1.00000
Cu3 Cu 0.63901 0.75000 0.08100 1.00000
Cu4 Cu 0.36099 0.25000 0.91900 1.00000
Pd1 Pd 0.63456 0.75000 0.41712 1.00000
Pd2 Pd 0.36544 0.25000 0.58288 1.00000
Pd3 Pd 0.10830 0.75000 0.74514 1.00000
Pd4 Pd 0.89170 0.25000 0.25486 1.00000
Pd5 Pd 0.84985 0.25000 0.91195 1.00000
Pd6 Pd 0.15015 0.75000 0.08805 1.00000
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