Mg3As4Pd7
Alexandria ALEXAlex-ID: agm005703422 · 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_56_spg12
Mg2AsPd5 As2Pd Mg3As2
2023-06-29 16:46:45.739056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703422).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005703422
data_agm005703422
_cell_length_a 4.23042
_cell_length_b 8.95660
_cell_length_c 7.48884
_cell_angle_alpha 61.78540
_cell_angle_beta 73.59364
_cell_angle_gamma 76.33987
_cell_volume 238.08335
_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 0.36247 0.12299 0.15208 1.00000
Mg2 Mg 0.63753 0.87701 0.84792 1.00000
Mg3 Mg 0.00000 0.50000 0.50000 1.00000
As1 As 0.66761 0.46520 0.19957 1.00000
As2 As 0.33239 0.53480 0.80043 1.00000
As3 As 0.88216 0.85163 0.38405 1.00000
As4 As 0.11784 0.14837 0.61595 1.00000
Pd1 Pd 0.26882 0.86132 0.60104 1.00000
Pd2 Pd 0.50818 0.26368 0.71996 1.00000
Pd3 Pd 0.85896 0.35225 0.92982 1.00000
Pd4 Pd 0.73118 0.13868 0.39896 1.00000
Pd5 Pd 0.14104 0.64775 0.07018 1.00000
Pd6 Pd 0.00000 0.00000 0.00000 1.00000
Pd7 Pd 0.49182 0.73632 0.28004 1.00000
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