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FeCl4

Alexandria ALEX

Alex-ID: agm071037862 · 空间群: P1 (#1)

基础信息

化学式
FeCl4
Alex-ID
agm071037862
元素数
2
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
659.42
ų
晶胞参数 a
7.4636
Å
晶胞参数 b
9.4110
Å
晶胞参数 c
10.2389
Å
α 角
111.95
°
β 角
92.66
°
γ 角
96.63
°

组成

元素组成(原子分数)
组成信息
化学式
FeCl4
Fe
3.00 · 20.0%
Cl
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.0408
eV/atom
校正后总能量
-56.0463
eV
原始总能量
-56.0463
eV

电子结构

间接带隙
0.4854
eV
直接带隙
0.4854
eV
费米能级态密度
-0.5814
总磁矩
11.9995
μB

其他信息

原型 ID

AB4_2297_spg1

分解产物

FeCl6 FeCl3

计算时间

2024-10-29 18:12:57.712146

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: agm071037862).

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 agm071037862
data_agm071037862
_cell_length_a     7.46362
_cell_length_b     9.41096
_cell_length_c     10.23886
_cell_angle_alpha  111.95330
_cell_angle_beta   92.66215
_cell_angle_gamma  96.63299
_cell_volume       659.42015
_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 0.54325 0.52413 0.01880 1.00000
  Fe2 Fe 0.41333 0.00838 0.50434 1.00000
  Fe3 Fe 0.04300 0.46678 0.47666 1.00000
  Cl1 Cl 0.04996 0.39802 0.25484 1.00000
  Cl2 Cl 0.98211 0.31954 0.58779 1.00000
  Cl3 Cl 0.26734 0.52869 0.96160 1.00000
  Cl4 Cl 0.52099 0.34379 0.09710 1.00000
  Cl5 Cl 0.27833 0.04940 0.69074 1.00000
  Cl6 Cl 0.67186 0.97135 0.57208 1.00000
  Cl7 Cl 0.82171 0.59526 0.51405 1.00000
  Cl8 Cl 0.31850 0.55649 0.55244 1.00000
  Cl9 Cl 0.48903 0.16575 0.40547 1.00000
  Cl10 Cl 0.21398 0.84708 0.34815 1.00000
  Cl11 Cl 0.66626 0.52291 0.83569 1.00000
  Cl12 Cl 0.72036 0.70244 0.18026 1.00000
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