导航

HEAS Data Platform · 材料科学计算数据库

Cu8Ni4Sb

Alexandria ALEX

Alex-ID: agm098043629 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Cu8Ni4Sb
Alex-ID
agm098043629
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
167.16
ų
晶胞参数 a
6.7344
Å
晶胞参数 b
4.1252
Å
晶胞参数 c
6.9720
Å
α 角
90.00
°
β 角
120.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu8Ni4Sb
Cu
8.00 · 61.5%
Ni
4.00 · 30.8%
Sb
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1789
eV/atom
形成能
0.1321
eV/atom
校正后总能量
-58.8195
eV
原始总能量
-58.8195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
10.2693
总磁矩
0.0972
μB

其他信息

原型 ID

AB4C8_1235_spg6

分解产物

Ni3Sb Cu Ni

计算时间

2025-06-17 04:12:38

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: agm098043629).

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 agm098043629
data_agm098043629
_cell_length_a     6.73444
_cell_length_b     4.12524
_cell_length_c     6.97198
_cell_angle_alpha  90.00000
_cell_angle_beta   120.34279
_cell_angle_gamma  90.00000
_cell_volume       167.15786
_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
  Cu1 Cu 0.69299 0.00000 0.08548 1.00000
  Cu2 Cu 0.42653 0.00000 0.23226 1.00000
  Cu3 Cu 0.54826 0.00000 0.64047 1.00000
  Cu4 Cu 0.84961 0.00000 0.50252 1.00000
  Cu5 Cu 0.12450 0.00000 0.36953 1.00000
  Cu6 Cu 0.59537 0.50000 0.45960 1.00000
  Cu7 Cu 0.71440 0.50000 0.88728 1.00000
  Cu8 Cu 0.28643 0.00000 0.78746 1.00000
  Ni1 Ni 0.16043 0.50000 0.18013 1.00000
  Ni2 Ni 0.43670 0.50000 0.02815 1.00000
  Ni3 Ni 0.29601 0.50000 0.59504 1.00000
  Ni4 Ni 0.87090 0.50000 0.30724 1.00000
  Sb1 Sb 0.99786 0.00000 0.92485 1.00000
获取直接链接