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Al4Ga5Ag2

Alexandria ALEX

Alex-ID: agm005656103 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Al4Ga5Ag2
Alex-ID
agm005656103
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
201.72
ų
晶胞参数 a
2.8616
Å
晶胞参数 b
8.2346
Å
晶胞参数 c
8.7451
Å
α 角
82.97
°
β 角
99.42
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Al4Ga5Ag2
Al
4.00 · 36.4%
Ga
5.00 · 45.5%
Ag
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0840
eV/atom
形成能
0.0520
eV/atom
校正后总能量
-35.2591
eV
原始总能量
-35.2591
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
3.8380
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_664_spg12

分解产物

AlGa4 Al19Ga Ga4Ag3

计算时间

2023-06-21 10:25:48.354933

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: agm005656103).

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 agm005656103
data_agm005656103
_cell_length_a     2.86160
_cell_length_b     8.23459
_cell_length_c     8.74512
_cell_angle_alpha  82.96504
_cell_angle_beta   99.41656
_cell_angle_gamma  90.00002
_cell_volume       201.72114
_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 0.31496 0.53960 0.62992 1.00000
  Al2 Al 0.91983 0.27942 0.83966 1.00000
  Al3 Al 0.68504 0.46040 0.37008 1.00000
  Al4 Al 0.08017 0.72058 0.16034 1.00000
  Ga1 Ga 0.85234 0.93005 0.70468 1.00000
  Ga2 Ga 0.14766 0.06995 0.29532 1.00000
  Ga3 Ga 0.71581 0.79036 0.43163 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.28419 0.20964 0.56837 1.00000
  Ag1 Ag 0.06369 0.37376 0.12738 1.00000
  Ag2 Ag 0.93631 0.62624 0.87262 1.00000
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