Mg2AsPd4
Alexandria ALEXAlex-ID: agm005993128 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_28_spg97
Mg2AsPd5 Mg3As2 MgPd
2023-10-13 18:27:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993128).
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 agm005993128
data_agm005993128
_cell_length_a 5.38648
_cell_length_b 5.38648
_cell_length_c 5.38648
_cell_angle_alpha 99.86818
_cell_angle_beta 114.47581
_cell_angle_gamma 114.47580
_cell_volume 117.83517
_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
Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Mg2 Mg 0.50000 0.00000 0.50000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.50000 1.00000
Pd3 Pd 0.00000 0.00000 0.50000 1.00000
Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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