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Fe2I6Br

Alexandria ALEX

Alex-ID: agm005652105 · 空间群: C2/c (#15)

基础信息

化学式
Fe2I6Br
Alex-ID
agm005652105
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
917.63
ų
晶胞参数 a
7.3741
Å
晶胞参数 b
11.2385
Å
晶胞参数 c
11.2385
Å
α 角
80.31
°
β 角
91.40
°
γ 角
91.40
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2I6Br
Fe
4.00 · 22.2%
I
12.00 · 66.7%
Br
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0646
eV/atom
形成能
-0.1084
eV/atom
校正后总能量
-57.7484
eV
原始总能量
-57.7484
eV

电子结构

间接带隙
0.1434
eV
直接带隙
0.1787
eV
费米能级态密度
7.5444
总磁矩
18.0013
μB

其他信息

原型 ID

AB2C6_2362_spg15

分解产物

FeIBr FeI2 I

计算时间

2023-07-07 06:32:21.208175

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: agm005652105).

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 agm005652105
data_agm005652105
_cell_length_a     7.37410
_cell_length_b     11.23852
_cell_length_c     11.23849
_cell_angle_alpha  80.31488
_cell_angle_beta   91.39930
_cell_angle_gamma  91.39935
_cell_volume       917.63460
_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 0.29972 0.64129 0.79380 1.00000
  Fe2 Fe 0.20028 0.20620 0.35871 1.00000
  Fe3 Fe 0.70028 0.35871 0.20620 1.00000
  Fe4 Fe 0.79972 0.79380 0.64129 1.00000
  I1 I 0.63095 0.58859 0.73210 1.00000
  I2 I 0.86905 0.26790 0.41141 1.00000
  I3 I 0.36905 0.41141 0.26790 1.00000
  I4 I 0.13095 0.73210 0.58859 1.00000
  I5 I 0.66141 0.88055 0.43591 1.00000
  I6 I 0.83859 0.56409 0.11945 1.00000
  I7 I 0.33859 0.11945 0.56409 1.00000
  I8 I 0.16141 0.43591 0.88055 1.00000
  I9 I 0.31240 0.77812 0.94601 1.00000
  I10 I 0.18760 0.05399 0.22188 1.00000
  I11 I 0.68760 0.22188 0.05399 1.00000
  I12 I 0.81240 0.94601 0.77812 1.00000
  Br1 Br 0.25000 0.27700 0.72300 1.00000
  Br2 Br 0.75000 0.72300 0.27700 1.00000
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