Mg2Zn2Cu5Pd

Alexandria ALEX

Alex-ID: agm005139060 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mg2Zn2Cu5Pd

Alex-ID

agm005139060

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

291.08

Å³

晶胞参数 a

3.8790

晶胞参数 b

8.6627

晶胞参数 c

8.6627

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

Mg2Zn2Cu5Pd

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1598

eV/atom

形成能

-0.0580

eV/atom

校正后总能量

-64.6356

原始总能量

-64.6356

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.6901

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Mg2ZnCu3 Mg2Zn3Pd MgPd Cu

计算时间

2022-07-14 22:48:03.603758

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: agm005139060).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005139060
data_agm005139060
_cell_length_a     3.87895
_cell_length_b     8.66267
_cell_length_c     8.66267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.08394
_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 0.67900 0.17900 1.00000
  Mg2 Mg 0.00000 0.32100 0.82100 1.00000
  Mg3 Mg 0.00000 0.17900 0.32100 1.00000
  Mg4 Mg 0.00000 0.82100 0.67900 1.00000
  Zn1 Zn 0.00000 0.11875 0.61875 1.00000
  Zn2 Zn 0.00000 0.88125 0.38125 1.00000
  Zn3 Zn 0.00000 0.61875 0.88125 1.00000
  Zn4 Zn 0.00000 0.38125 0.11875 1.00000
  Cu1 Cu 0.50000 0.20214 0.06745 1.00000
  Cu2 Cu 0.50000 0.79786 0.93255 1.00000
  Cu3 Cu 0.50000 0.06745 0.79786 1.00000
  Cu4 Cu 0.50000 0.70214 0.43255 1.00000
  Cu5 Cu 0.50000 0.93255 0.20214 1.00000
  Cu6 Cu 0.50000 0.29786 0.56745 1.00000
  Cu7 Cu 0.50000 0.56745 0.70214 1.00000
  Cu8 Cu 0.50000 0.43255 0.29786 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 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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