Mg16Al12Ge

Alexandria ALEX

Alex-ID: agm005241464 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Mg16Al12Ge

Alex-ID

agm005241464

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

580.11

Å³

晶胞参数 a

9.1000

晶胞参数 b

9.1000

晶胞参数 c

9.1000

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Mg16Al12Ge

16.00 · 55.2%

12.00 · 41.4%

1.00 · 3.4%

能量与稳定性

凸包上方能量

0.0561

eV/atom

形成能

0.0003

eV/atom

校正后总能量

-75.0702

原始总能量

-75.0702

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.3435

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_1_spg8

分解产物

Mg6Al7 Mg17Al12 Mg2Ge

计算时间

2023-05-12 11:35:47.490675

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: agm005241464).

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 agm005241464
data_agm005241464
_cell_length_a     9.10004
_cell_length_b     9.10004
_cell_length_c     9.10004
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       580.10605
_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 0.59815 0.00000 0.31454 1.00000
  Mg2 Mg 0.31454 0.00000 0.59815 1.00000
  Mg3 Mg 0.33681 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.33681 1.00000
  Mg5 Mg 0.40185 0.71639 0.40185 1.00000
  Mg6 Mg 0.68546 0.68546 0.28361 1.00000
  Mg7 Mg 0.28361 0.68546 0.68546 1.00000
  Mg8 Mg 0.66319 0.66319 0.66319 1.00000
  Mg9 Mg 0.00000 0.59815 0.31454 1.00000
  Mg10 Mg 0.31454 0.59815 0.00000 1.00000
  Mg11 Mg 0.40185 0.40185 0.71639 1.00000
  Mg12 Mg 0.71639 0.40185 0.40185 1.00000
  Mg13 Mg 0.00000 0.33681 0.00000 1.00000
  Mg14 Mg 0.00000 0.31454 0.59815 1.00000
  Mg15 Mg 0.59815 0.31454 0.00000 1.00000
  Mg16 Mg 0.68546 0.28361 0.68546 1.00000
  Al1 Al 0.81312 0.00000 0.62973 1.00000
  Al2 Al 0.62973 0.00000 0.81312 1.00000
  Al3 Al 0.18688 0.81660 0.18688 1.00000
  Al4 Al 0.62973 0.81312 0.00000 1.00000
  Al5 Al 0.00000 0.81312 0.62973 1.00000
  Al6 Al 0.00000 0.62973 0.81312 1.00000
  Al7 Al 0.81312 0.62973 0.00000 1.00000
  Al8 Al 0.37027 0.37027 0.18340 1.00000
  Al9 Al 0.18340 0.37027 0.37027 1.00000
  Al10 Al 0.18688 0.18688 0.81660 1.00000
  Al11 Al 0.81660 0.18688 0.18688 1.00000
  Al12 Al 0.37027 0.18340 0.37027 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000

获取直接链接