Co6Ni2Pt

Alexandria ALEX

Alex-ID: agm005649708 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Co6Ni2Pt

Alex-ID

agm005649708

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

105.48

Å³

晶胞参数 a

4.7467

晶胞参数 b

6.4202

晶胞参数 c

6.4202

α 角

65.87

β 角

47.37

γ 角

47.37

组成

元素组成（原子分数）

组成信息

化学式

Co6Ni2Pt

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1067

eV/atom

形成能

0.0650

eV/atom

校正后总能量

-59.8136

原始总能量

-59.8136

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

10.3546

总磁矩

12.3095

μB

其他信息

原型 ID

AB2C6_648_spg12

分解产物

CoNi3 Co3Ni Co3Pt

计算时间

2023-07-06 21:39:59.035798

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: agm005649708).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005649708
data_agm005649708
_cell_length_a     4.74674
_cell_length_b     6.42021
_cell_length_c     6.42020
_cell_angle_alpha  65.86719
_cell_angle_beta   47.37410
_cell_angle_gamma  47.37411
_cell_volume       105.47754
_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
  Co1 Co 0.83902 0.49993 0.83067 1.00000
  Co2 Co 0.16098 0.16933 0.50007 1.00000
  Co3 Co 0.16098 0.50007 0.16933 1.00000
  Co4 Co 0.50000 0.16947 0.83053 1.00000
  Co5 Co 0.83902 0.83067 0.49993 1.00000
  Co6 Co 0.50000 0.83053 0.16947 1.00000
  Ni1 Ni 0.33895 0.66106 0.66106 1.00000
  Ni2 Ni 0.66105 0.33894 0.33894 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000

获取直接链接