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Sr2Mg12Zn3Ag

Alexandria ALEX

Alex-ID: agm004501435 · 空间群: R-3m (#166)

基础信息

化学式
Sr2Mg12Zn3Ag
Alex-ID
agm004501435
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
484.64
ų
晶胞参数 a
11.0768
Å
晶胞参数 b
11.0768
Å
晶胞参数 c
11.0768
Å
α 角
39.03
°
β 角
39.03
°
γ 角
39.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Mg12Zn3Ag
Sr
2.00 · 11.1%
Mg
12.00 · 66.7%
Zn
3.00 · 16.7%
Ag
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.2312
eV/atom
形成能
0.1040
eV/atom
校正后总能量
-27.3279
eV
原始总能量
-27.3279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.0762
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_96_spg166

分解产物

SrMg9Zn2 SrMg9Ag2 Sr(Mg2Zn)2

计算时间

2022-06-20 10:21:23.535764

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: agm004501435).

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 agm004501435
data_agm004501435
_cell_length_a     11.07682
_cell_length_b     11.07682
_cell_length_c     11.07682
_cell_angle_alpha  39.02644
_cell_angle_beta   39.02644
_cell_angle_gamma  39.02644
_cell_volume       484.63820
_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 0.64590 0.64590 0.64590 1.00000
  Sr2 Sr 0.35410 0.35410 0.35410 1.00000
  Mg1 Mg 0.40852 0.40852 0.81437 1.00000
  Mg2 Mg 0.92410 0.92410 0.35684 1.00000
  Mg3 Mg 0.35684 0.92410 0.92410 1.00000
  Mg4 Mg 0.81437 0.40852 0.40852 1.00000
  Mg5 Mg 0.92410 0.35684 0.92410 1.00000
  Mg6 Mg 0.40852 0.81437 0.40852 1.00000
  Mg7 Mg 0.59148 0.59148 0.18563 1.00000
  Mg8 Mg 0.07590 0.07590 0.64316 1.00000
  Mg9 Mg 0.64316 0.07590 0.07590 1.00000
  Mg10 Mg 0.18563 0.59148 0.59148 1.00000
  Mg11 Mg 0.07590 0.64316 0.07590 1.00000
  Mg12 Mg 0.59148 0.18563 0.59148 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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