Mg3Sb2

Alexandria ALEX

Alex-ID: agm005506891 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Mg3Sb2

Alex-ID

agm005506891

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

295.54

Å³

晶胞参数 a

11.1655

晶胞参数 b

8.6375

晶胞参数 c

7.8377

α 角

85.18

β 角

50.43

γ 角

44.39

组成

元素组成（原子分数）

组成信息

化学式

Mg3Sb2

6.00 · 60.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0891

eV/atom

形成能

-0.2874

eV/atom

校正后总能量

-28.9315

原始总能量

-28.9315

电子结构

间接带隙

0.4255

直接带隙

0.4871

费米能级态密度

0.0138

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_599_spg43

分解产物

Mg3Sb2

计算时间

2023-03-20 07:46:19.496795

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: agm005506891).

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 agm005506891
data_agm005506891
_cell_length_a     11.16551
_cell_length_b     8.63745
_cell_length_c     7.83771
_cell_angle_alpha  85.18423
_cell_angle_beta   50.43051
_cell_angle_gamma  44.38526
_cell_volume       295.54332
_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 0.75407 0.60681 0.22246 1.00000
  Mg2 Mg 0.41666 0.22246 0.60681 1.00000
  Mg3 Mg 0.64319 0.49593 0.83334 1.00000
  Mg4 Mg 0.02754 0.83334 0.49593 1.00000
  Mg5 Mg 0.15654 0.84346 0.84346 1.00000
  Mg6 Mg 0.40654 0.09346 0.09346 1.00000
  Sb1 Sb 0.26929 0.90799 0.41928 1.00000
  Sb2 Sb 0.40345 0.41928 0.90799 1.00000
  Sb3 Sb 0.34201 0.98071 0.84655 1.00000
  Sb4 Sb 0.83072 0.84655 0.98071 1.00000

获取直接链接