导航

HEAS Data Platform · 材料科学计算数据库

Ac2Cu12Ni3Ag

Alexandria ALEX

Alex-ID: agm004499754 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac2Cu12Ni3Ag
Alex-ID
agm004499754
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
341.46
ų
晶胞参数 a
7.8626
Å
晶胞参数 b
7.8626
Å
晶胞参数 c
7.8626
Å
α 角
59.71
°
β 角
59.71
°
γ 角
59.71
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Cu12Ni3Ag
Ac
2.00 · 11.1%
Cu
12.00 · 66.7%
Ni
3.00 · 16.7%
Ag
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.6314
eV/atom
形成能
0.5165
eV/atom
校正后总能量
-69.0423
eV
原始总能量
-69.0423
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
6.2685
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

AcCu3Ni2 AcAg2 Cu

计算时间

2022-06-20 14:35:22.915266

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: agm004499754).

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 agm004499754
data_agm004499754
_cell_length_a     7.86258
_cell_length_b     7.86258
_cell_length_c     7.86258
_cell_angle_alpha  59.71295
_cell_angle_beta   59.71295
_cell_angle_gamma  59.71295
_cell_volume       341.45952
_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 0.61539 0.61539 0.61539 1.00000
  Ac2 Ac 0.38461 0.38461 0.38461 1.00000
  Cu1 Cu 0.35523 0.35523 0.88310 1.00000
  Cu2 Cu 0.87713 0.87713 0.39005 1.00000
  Cu3 Cu 0.39005 0.87713 0.87713 1.00000
  Cu4 Cu 0.88310 0.35523 0.35523 1.00000
  Cu5 Cu 0.87713 0.39005 0.87713 1.00000
  Cu6 Cu 0.35523 0.88310 0.35523 1.00000
  Cu7 Cu 0.64477 0.64477 0.11690 1.00000
  Cu8 Cu 0.12287 0.12287 0.60995 1.00000
  Cu9 Cu 0.60995 0.12287 0.12287 1.00000
  Cu10 Cu 0.11690 0.64477 0.64477 1.00000
  Cu11 Cu 0.12287 0.60995 0.12287 1.00000
  Cu12 Cu 0.64477 0.11690 0.64477 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
获取直接链接