导航

HEAS Data Platform · 材料科学计算数据库

AcCuSiAu6

Alexandria ALEX

Alex-ID: agm005070697 · 空间群: Imma (#74)

基础信息

化学式
AcCuSiAu6
Alex-ID
agm005070697
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
422.97
ų
晶胞参数 a
7.1835
Å
晶胞参数 b
8.8801
Å
晶胞参数 c
8.7510
Å
α 角
120.49
°
β 角
114.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcCuSiAu6
Ac
2.00 · 11.1%
Cu
2.00 · 11.1%
Si
2.00 · 11.1%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2576
eV/atom
形成能
-0.1166
eV/atom
校正后总能量
-68.8108
eV
原始总能量
-68.8108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0418
eV
费米能级态密度
6.8179
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_121_spg74

分解产物

Cu2Au5 CuAu6 AcSiAu3

计算时间

2022-08-10 02:18:38.088826

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: agm005070697).

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 agm005070697
data_agm005070697
_cell_length_a     7.18354
_cell_length_b     8.88008
_cell_length_c     8.75102
_cell_angle_alpha  120.48909
_cell_angle_beta   114.23250
_cell_angle_gamma  90.00000
_cell_volume       422.97215
_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 0.87025 0.62025 0.74049 1.00000
  Ac2 Ac 0.12975 0.37975 0.25951 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.41540 0.66540 0.83080 1.00000
  Au2 Au 0.89133 0.14133 0.78266 1.00000
  Au3 Au 0.85615 0.13131 0.29216 1.00000
  Au4 Au 0.43602 0.66085 0.29216 1.00000
  Au5 Au 0.43602 0.13131 0.29216 1.00000
  Au6 Au 0.85615 0.66085 0.29216 1.00000
  Au7 Au 0.58460 0.33460 0.16920 1.00000
  Au8 Au 0.10867 0.85867 0.21734 1.00000
  Au9 Au 0.14385 0.86869 0.70784 1.00000
  Au10 Au 0.56398 0.33915 0.70784 1.00000
  Au11 Au 0.56398 0.86869 0.70784 1.00000
  Au12 Au 0.14385 0.33915 0.70784 1.00000
获取直接链接