导航

HEAS Data Platform · 材料科学计算数据库

Ac7Co3Ni

Alexandria ALEX

Alex-ID: agm005963683 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac7Co3Ni
Alex-ID
agm005963683
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
345.73
ų
晶胞参数 a
7.0357
Å
晶胞参数 b
7.2727
Å
晶胞参数 c
7.2727
Å
α 角
99.71
°
β 角
102.44
°
γ 角
102.44
°

组成

元素组成（原子分数）
组成信息
化学式
Ac7Co3Ni
Ac
7.00 · 63.6%
Co
3.00 · 27.3%
Ni
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1752
eV/atom
形成能
0.0915
eV/atom
校正后总能量
-54.9079
eV
原始总能量
-54.9079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0271
eV
费米能级态密度
8.8059
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_129_spg12

分解产物

Ac2Ni Ac6CoNi AcCo

计算时间

2023-08-11 21:19:13.141907

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: agm005963683).

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 agm005963683
data_agm005963683
_cell_length_a     7.03575
_cell_length_b     7.27265
_cell_length_c     7.27265
_cell_angle_alpha  99.70928
_cell_angle_beta   102.43633
_cell_angle_gamma  102.43633
_cell_volume       345.73357
_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 0.24675 0.16441 0.16441 1.00000
  Ac2 Ac 0.26931 0.05179 0.63278 1.00000
  Ac3 Ac 0.73069 0.36722 0.94821 1.00000
  Ac4 Ac 0.26931 0.63278 0.05179 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.73069 0.94821 0.36722 1.00000
  Ac7 Ac 0.75325 0.83559 0.83559 1.00000
  Co1 Co 1.00000 0.77321 0.22679 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.22679 0.77321 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
获取直接链接