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Fe4Cl

Alexandria ALEX

Alex-ID: agm005407653 · 空间群: I4/m (#87)

基础信息

化学式
Fe4Cl
Alex-ID
agm005407653
元素数
2
位点数
5
空间群
I4/m (#87)
晶系
tetragonal
体积
65.94
ų
晶胞参数 a
4.9761
Å
晶胞参数 b
4.9761
Å
晶胞参数 c
4.9761
Å
α 角
94.91
°
β 角
94.91
°
γ 角
145.97
°

组成

元素组成(原子分数)
组成信息
化学式
Fe4Cl
Fe
4.00 · 80.0%
Cl
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.6082
eV/atom
形成能
0.2651
eV/atom
校正后总能量
-33.7790
eV
原始总能量
-33.7790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
3.1279
总磁矩
10.9736
μB

其他信息

原型 ID

AB4_290_spg87

分解产物

FeCl2 Fe

计算时间

2023-03-17 12:42:42.038898

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: agm005407653).

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 agm005407653
data_agm005407653
_cell_length_a     4.97609
_cell_length_b     4.97609
_cell_length_c     4.97609
_cell_angle_alpha  94.91333
_cell_angle_beta   94.91333
_cell_angle_gamma  145.96568
_cell_volume       65.94304
_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 0.19105 0.58895 0.78000 1.00000
  Fe2 Fe 0.58895 0.80895 0.39789 1.00000
  Fe3 Fe 0.80895 0.41105 0.22000 1.00000
  Fe4 Fe 0.41105 0.19105 0.60211 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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