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Fe2Ir3

Alexandria ALEX

Alex-ID: agm005507433 · 空间群: Fdd2 (#43)

基础信息

化学式
Fe2Ir3
Alex-ID
agm005507433
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
137.43
ų
晶胞参数 a
7.8406
Å
晶胞参数 b
6.7953
Å
晶胞参数 c
5.1422
Å
α 角
80.82
°
β 角
58.83
°
γ 角
40.35
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ir3
Fe
4.00 · 40.0%
Ir
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
0.0359
eV/atom
校正后总能量
-86.6574
eV
原始总能量
-86.6574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
11.4326
总磁矩
11.3968
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

FeIr Fe3Ir8

计算时间

2023-03-20 05:39:38.049275

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: agm005507433).

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 agm005507433
data_agm005507433
_cell_length_a     7.84058
_cell_length_b     6.79532
_cell_length_c     5.14218
_cell_angle_alpha  80.82469
_cell_angle_beta   58.82573
_cell_angle_gamma  40.34959
_cell_volume       137.42933
_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 0.54920 0.35736 0.89819 1.00000
  Fe2 Fe 0.19525 0.89819 0.35736 1.00000
  Fe3 Fe 0.89264 0.70080 0.05475 1.00000
  Fe4 Fe 0.35181 0.05475 0.70080 1.00000
  Ir1 Ir 0.44058 0.36236 0.46050 1.00000
  Ir2 Ir 0.73656 0.46050 0.36236 1.00000
  Ir3 Ir 0.88764 0.80942 0.51344 1.00000
  Ir4 Ir 0.78950 0.51344 0.80942 1.00000
  Ir5 Ir 0.07841 0.92159 0.92159 1.00000
  Ir6 Ir 0.32841 0.17159 0.17159 1.00000
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