Mg13Pd3
Alexandria ALEXAlex-ID: agm007798537 · 空间群: R-3c (#167)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B13_5_spg167
Mg29Pd4 Mg3Pd
2025-01-13 00:52:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007798537).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007798537
data_agm007798537
_cell_length_a 9.73886
_cell_length_b 9.73886
_cell_length_c 8.76093
_cell_angle_alpha 72.54688
_cell_angle_beta 107.45312
_cell_angle_gamma 68.58798
_cell_volume 654.87489
_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 0.00000 0.50000 0.00000 1.00000
Mg2 Mg 0.50000 0.50000 0.50000 1.00000
Mg3 Mg 0.50000 0.00000 0.00000 1.00000
Mg4 Mg 0.00000 0.50000 0.50000 1.00000
Mg5 Mg 0.50000 0.50000 0.00000 1.00000
Mg6 Mg 0.50000 0.00000 0.50000 1.00000
Mg7 Mg 0.63434 0.73150 0.88421 1.00000
Mg8 Mg 0.63400 0.63400 0.25000 1.00000
Mg9 Mg 0.73150 0.63434 0.61579 1.00000
Mg10 Mg 0.36566 0.26850 0.11579 1.00000
Mg11 Mg 0.36600 0.36600 0.75000 1.00000
Mg12 Mg 0.26850 0.36566 0.38421 1.00000
Mg13 Mg 0.00000 0.00000 0.25000 1.00000
Mg14 Mg 1.00000 1.00000 0.75000 1.00000
Mg15 Mg 0.67259 0.21404 0.39984 1.00000
Mg16 Mg 0.11335 0.67245 0.72742 1.00000
Mg17 Mg 0.21405 0.11342 0.61401 1.00000
Mg18 Mg 0.11342 0.21405 0.88599 1.00000
Mg19 Mg 0.67245 0.11335 0.77258 1.00000
Mg20 Mg 0.21404 0.67259 0.10016 1.00000
Mg21 Mg 0.32741 0.78596 0.60016 1.00000
Mg22 Mg 0.88665 0.32755 0.27258 1.00000
Mg23 Mg 0.78595 0.88658 0.38599 1.00000
Mg24 Mg 0.88658 0.78595 0.11401 1.00000
Mg25 Mg 0.32755 0.88665 0.22742 1.00000
Mg26 Mg 0.78596 0.32741 0.89984 1.00000
Pd1 Pd 0.34193 0.82907 0.92098 1.00000
Pd2 Pd 0.82908 0.82908 0.75000 1.00000
Pd3 Pd 0.82907 0.34193 0.57902 1.00000
Pd4 Pd 0.65807 0.17093 0.07902 1.00000
Pd5 Pd 0.17092 0.17092 0.25000 1.00000
Pd6 Pd 0.17093 0.65807 0.42098 1.00000
