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Mg8Ag

Alexandria ALEX

Alex-ID: agm005503167 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg8Ag
Alex-ID
agm005503167
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
198.58
ų
晶胞参数 a
8.0397
Å
晶胞参数 b
8.0397
Å
晶胞参数 c
8.0397
Å
α 角
92.27
°
β 角
92.27
°
γ 角
157.05
°

组成

元素组成(原子分数)
组成信息
化学式
Mg8Ag
Mg
8.00 · 88.9%
Ag
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0525
eV/atom
形成能
-0.0119
eV/atom
校正后总能量
-15.7147
eV
原始总能量
-15.7147
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
3.1040
总磁矩
0.0000
μB

其他信息

原型 ID

AB8_3_spg139

分解产物

Mg2Ag Mg

计算时间

2023-03-19 13:45:40.705021

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: agm005503167).

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 agm005503167
data_agm005503167
_cell_length_a     8.03966
_cell_length_b     8.03966
_cell_length_c     8.03966
_cell_angle_alpha  92.26829
_cell_angle_beta   92.26829
_cell_angle_gamma  157.04955
_cell_volume       198.58020
_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 0.33488 0.00000 0.33488 1.00000
  Mg2 Mg 0.66512 0.00000 0.66512 1.00000
  Mg3 Mg 0.00000 0.66512 0.66512 1.00000
  Mg4 Mg 0.34270 0.65730 0.00000 1.00000
  Mg5 Mg 0.65730 0.65730 0.31459 1.00000
  Mg6 Mg 0.00000 0.33488 0.33488 1.00000
  Mg7 Mg 0.34270 0.34270 0.68541 1.00000
  Mg8 Mg 0.65730 0.34270 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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