导航

HEAS Data Platform · 材料科学计算数据库

Cu2NiPt6

Alexandria ALEX

Alex-ID: agm005642482 · 空间群: Fmmm (#69)

基础信息

化学式
Cu2NiPt6
Alex-ID
agm005642482
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
129.48
ų
晶胞参数 a
3.9146
Å
晶胞参数 b
5.9857
Å
晶胞参数 c
6.1663
Å
α 角
84.04
°
β 角
71.49
°
γ 角
70.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2NiPt6
Cu
2.00 · 22.2%
Ni
1.00 · 11.1%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0406
eV/atom
形成能
-0.0459
eV/atom
校正后总能量
-51.0454
eV
原始总能量
-51.0454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
13.7515
总磁矩
0.9911
μB

其他信息

原型 ID

AB2C6_1041_spg69

分解产物

NiPt4 CuPt

计算时间

2023-07-08 22:41:16.529263

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: agm005642482).

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 agm005642482
data_agm005642482
_cell_length_a     3.91463
_cell_length_b     5.98571
_cell_length_c     6.16626
_cell_angle_alpha  84.04201
_cell_angle_beta   71.49282
_cell_angle_gamma  70.91331
_cell_volume       129.48220
_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 0.33300 0.50000 0.83400 1.00000
  Cu2 Cu 0.66700 0.50000 0.16600 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.99320 0.18114 0.83245 1.00000
  Pt2 Pt 0.32566 0.18113 0.16754 1.00000
  Pt3 Pt 0.67434 0.81887 0.83246 1.00000
  Pt4 Pt 0.34197 0.81606 0.50001 1.00000
  Pt5 Pt 0.65803 0.18394 0.50000 1.00000
  Pt6 Pt 0.00680 0.81886 0.16755 1.00000
获取直接链接