Fe3(CoIr4)2

Alexandria ALEX

Alex-ID: agm005647034 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Fe3(CoIr4)2

Alex-ID

agm005647034

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

180.22

Å³

晶胞参数 a

4.6352

晶胞参数 b

5.3247

晶胞参数 c

9.4623

α 角

105.07

β 角

110.18

γ 角

55.59

组成

元素组成（原子分数）

组成信息

化学式

Fe3(CoIr4)2

3.00 · 23.1%

2.00 · 15.4%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1420

eV/atom

形成能

0.0963

eV/atom

校正后总能量

-109.2717

原始总能量

-109.2717

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

14.1112

总磁矩

11.7213

μB

其他信息

原型 ID

A2B3C8_392_spg2

分解产物

Fe3Ir8 Co

计算时间

2023-06-15 18:18:42.052310

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: agm005647034).

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 agm005647034
data_agm005647034
_cell_length_a     4.63525
_cell_length_b     5.32468
_cell_length_c     9.46225
_cell_angle_alpha  105.06815
_cell_angle_beta   110.17606
_cell_angle_gamma  55.59296
_cell_volume       180.21769
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.11405 0.20275 0.27549 1.00000
  Fe3 Fe 0.88595 0.79725 0.72451 1.00000
  Co1 Co 0.40931 0.38001 0.87802 1.00000
  Co2 Co 0.59069 0.61999 0.12198 1.00000
  Ir1 Ir 0.49476 0.17883 0.12119 1.00000
  Ir2 Ir 0.50524 0.82117 0.87881 1.00000
  Ir3 Ir 0.30199 0.76179 0.57856 1.00000
  Ir4 Ir 0.88678 0.28752 0.73648 1.00000
  Ir5 Ir 0.29232 0.26622 0.57990 1.00000
  Ir6 Ir 0.11322 0.71248 0.26352 1.00000
  Ir7 Ir 0.69801 0.23821 0.42144 1.00000
  Ir8 Ir 0.70768 0.73378 0.42010 1.00000

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