Fe6Ni2Ir

Alexandria ALEX

Alex-ID: agm005755182 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Fe6Ni2Ir

Alex-ID

agm005755182

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

123.61

Å³

晶胞参数 a

4.6928

晶胞参数 b

4.6925

晶胞参数 c

6.4818

α 角

90.13

β 角

90.26

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Fe6Ni2Ir

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.5264

eV/atom

形成能

0.4762

eV/atom

校正后总能量

-66.9187

原始总能量

-66.9187

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

15.0737

总磁矩

13.3856

μB

其他信息

原型 ID

AB2C6_519_spg191

分解产物

Fe9Ir2 Fe8Ir FeNi3

计算时间

2023-07-07 01:36:09.899828

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: agm005755182).

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 agm005755182
data_agm005755182
_cell_length_a     4.69277
_cell_length_b     4.69252
_cell_length_c     6.48180
_cell_angle_alpha  90.12779
_cell_angle_beta   90.25557
_cell_angle_gamma  59.99824
_cell_volume       123.60883
_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 0.00180 0.49954 0.81430 1.00000
  Fe2 Fe 0.50135 0.50046 0.81430 1.00000
  Fe3 Fe 0.50094 1.00000 0.81434 1.00000
  Fe4 Fe 0.49865 0.49954 0.18570 1.00000
  Fe5 Fe 0.99820 0.50046 0.18570 1.00000
  Fe6 Fe 0.49906 0.00000 0.18566 1.00000
  Ni1 Ni 0.33339 0.33323 0.50000 1.00000
  Ni2 Ni 0.66661 0.66677 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000

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