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Sr3Mg9Ag2

Alexandria ALEX

Alex-ID: agm005603663 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sr3Mg9Ag2
Alex-ID
agm005603663
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
390.30
ų
晶胞参数 a
5.0127
Å
晶胞参数 b
9.2904
Å
晶胞参数 c
9.2904
Å
α 角
73.32
°
β 角
74.35
°
γ 角
74.35
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Mg9Ag2
Sr
3.00 · 21.4%
Mg
9.00 · 64.3%
Ag
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0763
eV/atom
形成能
-0.0773
eV/atom
校正后总能量
-26.2047
eV
原始总能量
-26.2047
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0225
eV
费米能级态密度
9.4761
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_127_spg71

分解产物

Sr6Mg23 Sr(Mg2Ag)2 SrMg2

计算时间

2023-06-14 07:32:45.750249

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: agm005603663).

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 agm005603663
data_agm005603663
_cell_length_a     5.01266
_cell_length_b     9.29043
_cell_length_c     9.29043
_cell_angle_alpha  73.31770
_cell_angle_beta   74.34910
_cell_angle_gamma  74.34910
_cell_volume       390.30490
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.69006 0.30994 0.30994 1.00000
  Sr3 Sr 0.30994 0.69006 0.69006 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.66567 0.97834 0.69032 1.00000
  Mg3 Mg 0.33433 0.02166 0.30968 1.00000
  Mg4 Mg 0.66567 0.69032 0.97834 1.00000
  Mg5 Mg 0.33433 0.30968 0.02166 1.00000
  Mg6 Mg 0.88185 0.83812 0.39817 1.00000
  Mg7 Mg 0.11815 0.16188 0.60183 1.00000
  Mg8 Mg 0.88185 0.39817 0.83812 1.00000
  Mg9 Mg 0.11815 0.60183 0.16188 1.00000
  Ag1 Ag 0.50000 0.29768 0.70232 1.00000
  Ag2 Ag 0.50000 0.70232 0.29768 1.00000
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