导航

HEAS Data Platform · 材料科学计算数据库

Co2Ni5Ir4

Alexandria ALEX

Alex-ID: agm005681848 · 空间群: P2/m (#10)

基础信息

化学式
Co2Ni5Ir4
Alex-ID
agm005681848
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
137.00
ų
晶胞参数 a
2.6090
Å
晶胞参数 b
10.0766
Å
晶胞参数 c
6.8401
Å
α 角
121.57
°
β 角
67.58
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Co2Ni5Ir4
Co
2.00 · 18.2%
Ni
5.00 · 45.5%
Ir
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1026
eV/atom
形成能
0.0761
eV/atom
校正后总能量
-77.7739
eV
原始总能量
-77.7739
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
16.1800
总磁矩
6.0284
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

Co3Ni NiIr CoNi3

计算时间

2023-06-21 12:59:14.685697

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: agm005681848).

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 agm005681848
data_agm005681848
_cell_length_a     2.60901
_cell_length_b     10.07665
_cell_length_c     6.84010
_cell_angle_alpha  121.56693
_cell_angle_beta   67.58320
_cell_angle_gamma  89.98406
_cell_volume       137.00147
_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 0.42133 0.63598 0.07870 1.00000
  Co2 Co 0.57867 0.36402 0.92130 1.00000
  Ni1 Ni 0.97035 0.83081 0.53002 1.00000
  Ni2 Ni 0.02965 0.16919 0.46998 1.00000
  Ni3 Ni 0.28288 0.29136 0.21799 1.00000
  Ni4 Ni 0.50000 0.99999 0.99999 1.00000
  Ni5 Ni 0.71712 0.70864 0.78201 1.00000
  Ir1 Ir 0.65183 0.55842 0.34823 1.00000
  Ir2 Ir 0.76868 0.89655 0.23121 1.00000
  Ir3 Ir 0.34817 0.44158 0.65177 1.00000
  Ir4 Ir 0.23131 0.10345 0.76880 1.00000
获取直接链接