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Sr2Mg17Zn3

Alexandria ALEX

Alex-ID: agm005572926 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr2Mg17Zn3
Alex-ID
agm005572926
元素数
3
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
564.11
ų
晶胞参数 a
8.3116
Å
晶胞参数 b
8.3116
Å
晶胞参数 c
8.3116
Å
α 角
83.57
°
β 角
83.57
°
γ 角
83.57
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Mg17Zn3
Sr
2.00 · 9.1%
Mg
17.00 · 77.3%
Zn
3.00 · 13.6%

能量与稳定性

凸包上方能量
0.1260
eV/atom
形成能
0.0422
eV/atom
校正后总能量
-33.3946
eV
原始总能量
-33.3946
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
11.5287
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C17_1_spg166

分解产物

Sr(Mg2Zn)2 SrMg9Zn2 Sr2Mg17

计算时间

2023-06-03 17:25:33.854923

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: agm005572926).

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 agm005572926
data_agm005572926
_cell_length_a     8.31160
_cell_length_b     8.31161
_cell_length_c     8.31160
_cell_angle_alpha  83.57145
_cell_angle_beta   83.57147
_cell_angle_gamma  83.57147
_cell_volume       564.10919
_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 0.34103 0.34103 0.34103 1.00000
  Sr2 Sr 0.65897 0.65897 0.65897 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.73514 0.26486 1.00000
  Mg5 Mg 0.73514 0.26486 0.00000 1.00000
  Mg6 Mg 0.26486 1.00000 0.73514 1.00000
  Mg7 Mg 0.26486 0.73514 1.00000 1.00000
  Mg8 Mg 0.73514 0.00000 0.26486 1.00000
  Mg9 Mg 1.00000 0.26486 0.73514 1.00000
  Mg10 Mg 0.17228 0.66591 0.66591 1.00000
  Mg11 Mg 0.66591 0.66591 0.17228 1.00000
  Mg12 Mg 0.66591 0.17228 0.66591 1.00000
  Mg13 Mg 0.82772 0.33409 0.33409 1.00000
  Mg14 Mg 0.33409 0.33409 0.82772 1.00000
  Mg15 Mg 0.33409 0.82772 0.33409 1.00000
  Mg16 Mg 0.10066 0.10066 0.10066 1.00000
  Mg17 Mg 0.89934 0.89934 0.89934 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
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