导航

HEAS Data Platform · 材料科学计算数据库

Fe(Ni3Ir)2

Alexandria ALEX

Alex-ID: agm005674624 · 空间群: C2/c (#15)

基础信息

化学式
Fe(Ni3Ir)2
Alex-ID
agm005674624
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
217.27
ų
晶胞参数 a
6.9816
Å
晶胞参数 b
6.9816
Å
晶胞参数 c
4.6918
Å
α 角
97.16
°
β 角
97.16
°
γ 角
104.02
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(Ni3Ir)2
Fe
2.00 · 11.1%
Ni
12.00 · 66.7%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1444
eV/atom
形成能
0.0900
eV/atom
校正后总能量
-120.1565
eV
原始总能量
-120.1565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
22.7086
总磁矩
14.8044
μB

其他信息

原型 ID

AB2C6_1484_spg15

分解产物

FeNi8 NiIr FeNi3

计算时间

2023-07-14 14:59:34.677320

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: agm005674624).

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 agm005674624
data_agm005674624
_cell_length_a     6.98156
_cell_length_b     6.98156
_cell_length_c     4.69180
_cell_angle_alpha  97.16369
_cell_angle_beta   97.16369
_cell_angle_gamma  104.02312
_cell_volume       217.27118
_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
  Fe1 Fe 0.20371 0.79629 0.25000 1.00000
  Fe2 Fe 0.79629 0.20371 0.75000 1.00000
  Ni1 Ni 0.45195 0.15588 0.46547 1.00000
  Ni2 Ni 0.84412 0.54805 0.03453 1.00000
  Ni3 Ni 0.54805 0.84412 0.53453 1.00000
  Ni4 Ni 0.15588 0.45195 0.96547 1.00000
  Ni5 Ni 0.66484 0.05953 0.14941 1.00000
  Ni6 Ni 0.94047 0.33516 0.35059 1.00000
  Ni7 Ni 0.33516 0.94047 0.85059 1.00000
  Ni8 Ni 0.05953 0.66484 0.64941 1.00000
  Ni9 Ni 0.13520 0.12388 0.14642 1.00000
  Ni10 Ni 0.87612 0.86480 0.35358 1.00000
  Ni11 Ni 0.86480 0.87612 0.85358 1.00000
  Ni12 Ni 0.12388 0.13520 0.64642 1.00000
  Ir1 Ir 0.31039 0.47253 0.49225 1.00000
  Ir2 Ir 0.52747 0.68961 0.00775 1.00000
  Ir3 Ir 0.68961 0.52747 0.50775 1.00000
  Ir4 Ir 0.47253 0.31039 0.99225 1.00000
获取直接链接