Mg2Si3

Alexandria ALEX

Alex-ID: agm005258147 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg2Si3

Alex-ID

agm005258147

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

398.89

Å³

晶胞参数 a

3.7705

晶胞参数 b

5.7821

晶胞参数 c

18.3370

α 角

90.30

β 角

86.22

γ 角

89.84

组成

元素组成（原子分数）

组成信息

化学式

Mg2Si3

8.00 · 40.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1951

eV/atom

形成能

0.1009

eV/atom

校正后总能量

-75.8143

原始总能量

-75.8143

电子结构

间接带隙

0.0000

直接带隙

0.1042

费米能级态密度

5.5071

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_3321_spg1

分解产物

Mg2Si Si

计算时间

2023-05-08 05:38:19.748223

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: agm005258147).

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 agm005258147
data_agm005258147
_cell_length_a     3.77048
_cell_length_b     5.78205
_cell_length_c     18.33704
_cell_angle_alpha  90.30000
_cell_angle_beta   86.21686
_cell_angle_gamma  89.83907
_cell_volume       398.88907
_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 0.23520 0.80136 0.19453 1.00000
  Mg2 Mg 0.52435 0.12494 0.77289 1.00000
  Mg3 Mg 0.27215 0.13162 0.06600 1.00000
  Mg4 Mg 0.48684 0.87897 0.92195 1.00000
  Mg5 Mg 0.54944 0.59218 0.72055 1.00000
  Mg6 Mg 0.20885 0.26551 0.28798 1.00000
  Mg7 Mg 0.13229 0.69345 0.55995 1.00000
  Mg8 Mg 0.67366 0.46780 0.42935 1.00000
  Si1 Si 0.29401 0.62715 0.04198 1.00000
  Si2 Si 0.38192 0.36313 0.93479 1.00000
  Si3 Si 0.77059 0.52704 0.11612 1.00000
  Si4 Si 0.90846 0.42114 0.85634 1.00000
  Si5 Si 0.05311 0.90001 0.68848 1.00000
  Si6 Si 0.69029 0.97057 0.37220 1.00000
  Si7 Si 0.13995 0.23088 0.53478 1.00000
  Si8 Si 0.65100 0.99804 0.50176 1.00000
  Si9 Si 0.06942 0.29693 0.66631 1.00000
  Si10 Si 0.20148 0.73454 0.33918 1.00000
  Si11 Si 0.73997 0.16161 0.17696 1.00000
  Si12 Si 0.01715 0.81310 0.81782 1.00000

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