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Sr6MgSi2

Alexandria ALEX

Alex-ID: agm005695978 · 空间群: Immm (#71)

基础信息

化学式
Sr6MgSi2
Alex-ID
agm005695978
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
681.77
ų
晶胞参数 a
9.6125
Å
晶胞参数 b
9.6125
Å
晶胞参数 c
9.6125
Å
α 角
105.99
°
β 角
111.89
°
γ 角
110.59
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6MgSi2
Sr
12.00 · 66.7%
Mg
2.00 · 11.1%
Si
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.2020
eV/atom
校正后总能量
-48.7922
eV
原始总能量
-48.7922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
16.2438
总磁矩
1.3515
μB

其他信息

原型 ID

AB2C6_1148_spg71

分解产物

Sr2Si SrMg2 Sr

计算时间

2023-07-08 17:09:38.288412

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: agm005695978).

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 agm005695978
data_agm005695978
_cell_length_a     9.61250
_cell_length_b     9.61250
_cell_length_c     9.61250
_cell_angle_alpha  105.99477
_cell_angle_beta   111.88924
_cell_angle_gamma  110.58745
_cell_volume       681.76756
_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
  Sr1 Sr 0.47091 0.28732 0.18358 1.00000
  Sr2 Sr 0.52909 0.71268 0.81642 1.00000
  Sr3 Sr 0.89626 0.71268 0.18358 1.00000
  Sr4 Sr 0.10374 0.28732 0.81642 1.00000
  Sr5 Sr 0.20981 0.76427 0.97408 1.00000
  Sr6 Sr 0.79019 0.23573 0.02592 1.00000
  Sr7 Sr 0.79019 0.76427 0.55445 1.00000
  Sr8 Sr 0.20981 0.23573 0.44555 1.00000
  Sr9 Sr 0.31082 0.99014 0.67932 1.00000
  Sr10 Sr 0.68918 0.00986 0.32068 1.00000
  Sr11 Sr 0.68918 0.36850 0.67932 1.00000
  Sr12 Sr 0.31082 0.63150 0.32068 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.39399 0.89399 1.00000
  Si2 Si 0.50000 0.60601 0.10601 1.00000
  Si3 Si 0.37612 0.00000 0.37612 1.00000
  Si4 Si 0.62388 1.00000 0.62388 1.00000
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