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AcIn2Si2Au7

Alexandria ALEX

Alex-ID: agm004591908 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
AcIn2Si2Au7
Alex-ID
agm004591908
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
277.44
ų
晶胞参数 a
4.6742
Å
晶胞参数 b
4.6742
Å
晶胞参数 c
12.8043
Å
α 角
90.28
°
β 角
90.28
°
γ 角
97.36
°

组成

元素组成（原子分数）
组成信息
化学式
AcIn2Si2Au7
Ac
1.00 · 8.3%
In
2.00 · 16.7%
Si
2.00 · 16.7%
Au
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-0.2405
eV/atom
校正后总能量
-46.3218
eV
原始总能量
-46.3218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
3.5162
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_163_spg12

分解产物

InAu2 InAu Ac(SiAu2)2

计算时间

2022-06-26 04:57:22.994847

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: agm004591908).

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 agm004591908
data_agm004591908
_cell_length_a     4.67419
_cell_length_b     4.67419
_cell_length_c     12.80434
_cell_angle_alpha  90.27732
_cell_angle_beta   90.27732
_cell_angle_gamma  97.36107
_cell_volume       277.43713
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.85950 0.85950 0.37663 1.00000
  In2 In 0.14050 0.14050 0.62337 1.00000
  Si1 Si 0.67747 0.67747 0.76426 1.00000
  Si2 Si 0.32253 0.32253 0.23574 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.33158 0.33158 0.42435 1.00000
  Au3 Au 0.66842 0.66842 0.57565 1.00000
  Au4 Au 0.86074 0.45924 0.18500 1.00000
  Au5 Au 0.45924 0.86074 0.18500 1.00000
  Au6 Au 0.54076 0.13926 0.81500 1.00000
  Au7 Au 0.13926 0.54076 0.81500 1.00000
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