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FeI2

Alexandria ALEX

Alex-ID: agm073319740 · 空间群: P3_221 (#154)

基础信息

化学式
FeI2
Alex-ID
agm073319740
元素数
2
位点数
9
空间群
P3_221 (#154)
晶系
trigonal
体积
383.49
ų
晶胞参数 a
8.1463
Å
晶胞参数 b
7.3950
Å
晶胞参数 c
7.3613
Å
α 角
59.88
°
β 角
89.52
°
γ 角
90.71
°

组成

元素组成(原子分数)
组成信息
化学式
FeI2
Fe
3.00 · 33.3%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.1289
eV/atom
校正后总能量
-35.8487
eV
原始总能量
-35.8487
eV

电子结构

间接带隙
0.4322
eV
直接带隙
0.4395
eV
费米能级态密度
0.1833
总磁矩
11.9520
μB

其他信息

原型 ID

AB2_505_spg12

分解产物

FeI2

计算时间

2025-01-31 11:26:05

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: agm073319740).

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 agm073319740
data_agm073319740
_cell_length_a     8.14632
_cell_length_b     7.39503
_cell_length_c     7.36127
_cell_angle_alpha  59.87907
_cell_angle_beta   89.52147
_cell_angle_gamma  90.71388
_cell_volume       383.49414
_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 0.11245 0.06828 0.93277 1.00000
  Fe2 Fe 0.44389 0.93265 0.99898 1.00000
  Fe3 Fe 0.77768 0.99865 0.06845 1.00000
  I1 I 0.87011 0.29809 0.69422 1.00000
  I2 I 0.19411 0.69560 0.00762 1.00000
  I3 I 0.52899 0.00706 0.29805 1.00000
  I4 I 0.02186 0.99181 0.30736 1.00000
  I5 I 0.36322 0.30578 0.70022 1.00000
  I6 I 0.68768 0.70209 0.99232 1.00000
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