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Mg2Cu5Si2Pd

Alexandria ALEX

Alex-ID: agm005133058 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mg2Cu5Si2Pd
Alex-ID
agm005133058
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
288.98
ų
晶胞参数 a
3.6009
Å
晶胞参数 b
8.9584
Å
晶胞参数 c
8.9584
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg2Cu5Si2Pd
Mg
4.00 · 20.0%
Cu
10.00 · 50.0%
Si
4.00 · 20.0%
Pd
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1666
eV/atom
形成能
-0.0762
eV/atom
校正后总能量
-81.5797
eV
原始总能量
-81.5796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2145
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

MgSiPd2 Mg6Cu16Si7 Mg2Cu3Si Cu

计算时间

2022-07-14 22:59:49.530457

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005133058).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005133058
data_agm005133058
_cell_length_a     3.60089
_cell_length_b     8.95844
_cell_length_c     8.95844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.98458
_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 0.67585 0.17585 1.00000
  Mg2 Mg 0.00000 0.32415 0.82415 1.00000
  Mg3 Mg 0.00000 0.17585 0.32415 1.00000
  Mg4 Mg 0.00000 0.82415 0.67585 1.00000
  Cu1 Cu 0.50000 0.20725 0.06058 1.00000
  Cu2 Cu 0.50000 0.79275 0.93942 1.00000
  Cu3 Cu 0.50000 0.06058 0.79275 1.00000
  Cu4 Cu 0.50000 0.70725 0.43942 1.00000
  Cu5 Cu 0.50000 0.93942 0.20725 1.00000
  Cu6 Cu 0.50000 0.29275 0.56058 1.00000
  Cu7 Cu 0.50000 0.56058 0.70725 1.00000
  Cu8 Cu 0.50000 0.43942 0.29275 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.12252 0.62252 1.00000
  Si2 Si 0.00000 0.87748 0.37748 1.00000
  Si3 Si 0.00000 0.62252 0.87748 1.00000
  Si4 Si 0.00000 0.37748 0.12252 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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