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Al6Ag5

Alexandria ALEX

Alex-ID: agm005537293 · 空间群: C2/m (#12)

基础信息

化学式
Al6Ag5
Alex-ID
agm005537293
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
195.87
ų
晶胞参数 a
4.9298
Å
晶胞参数 b
6.3532
Å
晶胞参数 c
6.3532
Å
α 角
89.31
°
β 角
97.18
°
γ 角
97.18
°

组成

元素组成(原子分数)
组成信息
化学式
Al6Ag5
Al
6.00 · 54.5%
Ag
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0782
eV/atom
形成能
0.0185
eV/atom
校正后总能量
-36.5264
eV
原始总能量
-36.5263
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
2.6399
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6_89_spg12

分解产物

AlAg Al2Ag

计算时间

2023-05-28 08:52:57.573082

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: agm005537293).

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 agm005537293
data_agm005537293
_cell_length_a     4.92979
_cell_length_b     6.35324
_cell_length_c     6.35324
_cell_angle_alpha  89.30889
_cell_angle_beta   97.17984
_cell_angle_gamma  97.17984
_cell_volume       195.87461
_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
  Al1 Al 0.75085 0.24204 0.24204 1.00000
  Al2 Al 0.24915 0.75796 0.75796 1.00000
  Al3 Al 0.75528 0.59093 0.91681 1.00000
  Al4 Al 0.24472 0.08319 0.40907 1.00000
  Al5 Al 0.24472 0.40907 0.08319 1.00000
  Al6 Al 0.75528 0.91681 0.59093 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 1.00000 0.67172 0.32828 1.00000
  Ag3 Ag 0.00000 0.32828 0.67172 1.00000
  Ag4 Ag 0.50000 0.83664 0.16336 1.00000
  Ag5 Ag 0.50000 0.16336 0.83664 1.00000
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