Mg2Si

Alexandria ALEX

Alex-ID: agm005248636 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg2Si

Alex-ID

agm005248636

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

245.57

Å³

晶胞参数 a

6.3458

晶胞参数 b

6.2776

晶胞参数 c

7.6745

α 角

89.42

β 角

106.57

γ 角

121.72

组成

元素组成（原子分数）

组成信息

化学式

Mg2Si

8.00 · 66.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.1567

eV/atom

形成能

-0.0003

eV/atom

校正后总能量

-34.4522

原始总能量

-34.4522

电子结构

间接带隙

0.0000

直接带隙

0.0185

费米能级态密度

4.7477

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_3314_spg2

分解产物

Mg2Si

计算时间

2023-04-21 16:16:46.238535

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: agm005248636).

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 agm005248636
data_agm005248636
_cell_length_a     6.34582
_cell_length_b     6.27764
_cell_length_c     7.67446
_cell_angle_alpha  89.41533
_cell_angle_beta   106.56982
_cell_angle_gamma  121.71979
_cell_volume       245.57142
_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 0.23106 0.24269 0.48807 1.00000
  Mg2 Mg 0.81749 0.78674 0.12760 1.00000
  Mg3 Mg 0.76894 0.75731 0.51193 1.00000
  Mg4 Mg 0.78936 0.26617 0.07616 1.00000
  Mg5 Mg 0.22632 0.73535 0.44302 1.00000
  Mg6 Mg 0.21064 0.73383 0.92384 1.00000
  Mg7 Mg 0.18251 0.21326 0.87240 1.00000
  Mg8 Mg 0.77368 0.26465 0.55698 1.00000
  Si1 Si 0.66390 0.50768 0.79466 1.00000
  Si2 Si 0.33610 0.49232 0.20534 1.00000
  Si3 Si 0.38795 0.12559 0.21849 1.00000
  Si4 Si 0.61205 0.87441 0.78151 1.00000

获取直接链接