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MgSiSb

Alexandria ALEX

Alex-ID: agm002099232 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
MgSiSb
Alex-ID
agm002099232
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
287.27
ų
晶胞参数 a
7.1572
Å
晶胞参数 b
4.6340
Å
晶胞参数 c
9.7786
Å
α 角
90.00
°
β 角
117.65
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
MgSiSb
Mg
4.00 · 33.3%
Si
4.00 · 33.3%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2463
eV/atom
形成能
0.0371
eV/atom
校正后总能量
-44.1150
eV
原始总能量
-44.1150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
1.5381
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3114_spg8

分解产物

Sb Si Mg3Sb2

计算时间

2021-11-11 04:33:28.711780

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: agm002099232).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002099232
data_agm002099232
_cell_length_a     7.15723
_cell_length_b     4.63403
_cell_length_c     9.77858
_cell_angle_alpha  90.00000
_cell_angle_beta   117.65470
_cell_angle_gamma  90.00000
_cell_volume       287.27424
_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 0.85952 0.00000 0.28966 1.00000
  Mg2 Mg 0.85952 0.50000 0.78966 1.00000
  Mg3 Mg 0.24349 0.00000 0.15518 1.00000
  Mg4 Mg 0.24349 0.50000 0.65518 1.00000
  Si1 Si 0.28902 0.00000 0.87954 1.00000
  Si2 Si 0.28902 0.50000 0.37954 1.00000
  Si3 Si 0.29618 0.00000 0.46819 1.00000
  Si4 Si 0.29618 0.50000 0.96819 1.00000
  Sb1 Sb 0.58103 0.00000 0.76219 1.00000
  Sb2 Sb 0.58103 0.50000 0.26219 1.00000
  Sb3 Sb 0.93479 0.00000 0.61818 1.00000
  Sb4 Sb 0.93479 0.50000 0.11818 1.00000
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