导航

HEAS Data Platform · 材料科学计算数据库

FeCl3

Alexandria ALEX

Alex-ID: agm005489005 · 空间群: I4/mmm (#139)

基础信息

化学式
FeCl3
Alex-ID
agm005489005
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
203.19
ų
晶胞参数 a
13.2619
Å
晶胞参数 b
13.2619
Å
晶胞参数 c
13.2619
Å
α 角
162.83
°
β 角
162.83
°
γ 角
24.37
°

组成

元素组成(原子分数)
组成信息
化学式
FeCl3
Fe
2.00 · 25.0%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.8113
eV/atom
形成能
-0.3550
eV/atom
校正后总能量
-27.2881
eV
原始总能量
-27.2881
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
9.4648
总磁矩
8.0839
μB

其他信息

原型 ID

AB3_1193_spg139

分解产物

FeCl3

计算时间

2023-03-18 18:00:26.973307

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: agm005489005).

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 agm005489005
data_agm005489005
_cell_length_a     13.26193
_cell_length_b     13.26193
_cell_length_c     13.26193
_cell_angle_alpha  162.83114
_cell_angle_beta   162.83114
_cell_angle_gamma  24.37305
_cell_volume       203.19241
_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 0.69267 0.69267 0.00000 1.00000
  Fe2 Fe 0.30733 0.30733 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.85155 0.85155 0.00000 1.00000
  Cl6 Cl 0.14845 0.14845 0.00000 1.00000
获取直接链接