导航

HEAS Data Platform · 材料科学计算数据库

Co2Ni4Pt

Alexandria ALEX

Alex-ID: agm003445554 · 空间群: Cccm (#66)

Alexandria Database API

基础信息

化学式
Co2Ni4Pt
Alex-ID
agm003445554
元素数
3
位点数
14
空间群
Cccm (#66)
晶系
orthorhombic
体积
178.49
ų
晶胞参数 a
4.9811
Å
晶胞参数 b
4.9811
Å
晶胞参数 c
7.4465
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.97
°

组成

元素组成（原子分数）
组成信息
化学式
Co2Ni4Pt
Co
4.00 · 28.6%
Ni
8.00 · 57.1%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2541
eV/atom
形成能
0.2113
eV/atom
校正后总能量
-83.9846
eV
原始总能量
-83.9846
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
21.1654
总磁矩
13.7970
μB

其他信息

原型 ID

AB2C4_1138_spg66

分解产物

CoNi3 Ni3Pt Co3Pt

计算时间

2022-02-16 18:29:20.953792

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: agm003445554).

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 agm003445554
data_agm003445554
_cell_length_a     4.98115
_cell_length_b     4.98115
_cell_length_c     7.44647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.97228
_cell_volume       178.48818
_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 0.31228 0.77663 0.00000 1.00000
  Co2 Co 0.68772 0.22337 0.00000 1.00000
  Co3 Co 0.22337 0.68772 0.50000 1.00000
  Co4 Co 0.77663 0.31228 0.50000 1.00000
  Ni1 Ni 0.81635 0.78262 0.00000 1.00000
  Ni2 Ni 0.18365 0.21738 0.00000 1.00000
  Ni3 Ni 0.21738 0.18365 0.50000 1.00000
  Ni4 Ni 0.78262 0.81635 0.50000 1.00000
  Ni5 Ni 0.50000 0.00000 0.27923 1.00000
  Ni6 Ni 0.00000 0.50000 0.22077 1.00000
  Ni7 Ni 0.50000 0.00000 0.72077 1.00000
  Ni8 Ni 0.00000 0.50000 0.77923 1.00000
  Pt1 Pt 0.50000 0.50000 0.25000 1.00000
  Pt2 Pt 0.50000 0.50000 0.75000 1.00000
获取直接链接