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Fe2BrCl4

Alexandria ALEX

Alex-ID: agm005999563 · 空间群: Fdd2 (#43)

基础信息

化学式
Fe2BrCl4
Alex-ID
agm005999563
元素数
3
位点数
14
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
375.93
ų
晶胞参数 a
7.3608
Å
晶胞参数 b
7.3607
Å
晶胞参数 c
8.8383
Å
α 角
101.86
°
β 角
101.86
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2BrCl4
Fe
4.00 · 28.6%
Br
2.00 · 14.3%
Cl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0801
eV/atom
形成能
-0.9523
eV/atom
校正后总能量
-60.5597
eV
原始总能量
-60.5597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
12.7424
总磁矩
18.0124
μB

其他信息

原型 ID

AB2C4_1259_spg43

分解产物

Fe3Cl8 FeBr2

计算时间

2023-09-08 05:20:02

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: agm005999563).

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 agm005999563
data_agm005999563
_cell_length_a     7.36077
_cell_length_b     7.36070
_cell_length_c     8.83835
_cell_angle_alpha  101.86181
_cell_angle_beta   101.86242
_cell_angle_gamma  120.42172
_cell_volume       375.93209
_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 0.60328 0.86934 0.33958 1.00000
  Fe2 Fe 0.52975 0.26370 0.66042 1.00000
  Fe3 Fe 0.11933 0.35327 0.83958 1.00000
  Fe4 Fe 0.51370 0.27976 0.16042 1.00000
  Br1 Br 0.35677 0.85678 0.50000 1.00000
  Br2 Br 0.10677 0.10676 0.00000 1.00000
  Cl1 Cl 0.91206 0.48138 0.71384 1.00000
  Cl2 Cl 0.56980 0.16799 0.90721 1.00000
  Cl3 Cl 0.76755 0.19823 0.28617 1.00000
  Cl4 Cl 0.41800 0.31982 0.40721 1.00000
  Cl5 Cl 0.91259 0.01077 0.59279 1.00000
  Cl6 Cl 0.26079 0.66259 0.09279 1.00000
  Cl7 Cl 0.73139 0.66206 0.21383 1.00000
  Cl8 Cl 0.44821 0.51755 0.78616 1.00000
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