MgZn3Pd4

Alexandria ALEX

Alex-ID: agm017010954 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

MgZn3Pd4

Alex-ID

agm017010954

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

118.20

Å³

晶胞参数 a

7.5688

晶胞参数 b

7.5688

晶胞参数 c

7.5688

α 角

33.59

β 角

33.59

γ 角

33.59

组成

元素组成（原子分数）

组成信息

化学式

MgZn3Pd4

1.00 · 12.5%

3.00 · 37.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0150

eV/atom

形成能

-0.5978

eV/atom

校正后总能量

-30.9828

原始总能量

-30.9828

电子结构

间接带隙

0.0000

直接带隙

0.0162

费米能级态密度

4.8293

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_9_spg5

分解产物

MgZn2Pd3 MgZn5Pd6

计算时间

2024-12-31 11:26:01

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: agm017010954).

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 agm017010954
data_agm017010954
_cell_length_a     7.56876
_cell_length_b     7.56876
_cell_length_c     7.56876
_cell_angle_alpha  33.58702
_cell_angle_beta   33.58702
_cell_angle_gamma  33.58702
_cell_volume       118.19712
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.74897 0.74897 0.74897 1.00000
  Zn2 Zn 0.25103 0.25103 0.25103 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.12674 0.12674 0.12674 1.00000
  Pd2 Pd 0.62273 0.62273 0.62273 1.00000
  Pd3 Pd 0.87326 0.87326 0.87326 1.00000
  Pd4 Pd 0.37727 0.37727 0.37727 1.00000

获取直接链接