导航

HEAS Data Platform · 材料科学计算数据库

Ac4Ni2Au

Alexandria ALEX

Alex-ID: agm003459293 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Ac4Ni2Au
Alex-ID
agm003459293
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
456.10
ų
晶胞参数 a
8.3998
Å
晶胞参数 b
8.4000
Å
晶胞参数 c
8.3989
Å
α 角
109.26
°
β 角
109.17
°
γ 角
110.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4Ni2Au
Ac
8.00 · 57.1%
Ni
4.00 · 28.6%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0813
eV/atom
形成能
-0.3124
eV/atom
校正后总能量
-66.9308
eV
原始总能量
-66.9308
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
15.7219
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C4_191_spg122

分解产物

Ac7Au3 AcNi AcAu

计算时间

2022-03-01 00:42:25.827858

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: agm003459293).

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 agm003459293
data_agm003459293
_cell_length_a     8.39979
_cell_length_b     8.40005
_cell_length_c     8.39889
_cell_angle_alpha  109.26153
_cell_angle_beta   109.16937
_cell_angle_gamma  109.99512
_cell_volume       456.10370
_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 0.91579 0.22741 0.31035 1.00000
  Ac2 Ac 0.33294 0.52259 0.18839 1.00000
  Ac3 Ac 0.91707 0.60546 0.68969 1.00000
  Ac4 Ac 0.77255 0.08306 0.68820 1.00000
  Ac5 Ac 0.39483 0.08435 0.31174 1.00000
  Ac6 Ac 0.33419 0.14454 0.81157 1.00000
  Ac7 Ac 0.47745 0.66564 0.81049 1.00000
  Ac8 Ac 0.85517 0.66695 0.18956 1.00000
  Ni1 Ni 0.62584 0.37500 0.75084 1.00000
  Ni2 Ni 0.62416 0.87500 0.24916 1.00000
  Ni3 Ni 0.62500 0.37579 0.25079 1.00000
  Ni4 Ni 0.12500 0.37421 0.74921 1.00000
  Au1 Au 0.24879 0.74874 0.50002 1.00000
  Au2 Au 0.00122 0.00126 0.99999 1.00000
获取直接链接