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KFe3Cl8

Alexandria ALEX

Alex-ID: agm005995455 · 空间群: C2/m (#12)

基础信息

化学式
KFe3Cl8
Alex-ID
agm005995455
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
335.34
ų
晶胞参数 a
6.2648
Å
晶胞参数 b
6.2648
Å
晶胞参数 c
9.1782
Å
α 角
93.97
°
β 角
93.97
°
γ 角
69.11
°

组成

元素组成(原子分数)
组成信息
化学式
KFe3Cl8
K
1.00 · 8.3%
Fe
3.00 · 25.0%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0397
eV/atom
形成能
-1.3456
eV/atom
校正后总能量
-52.6678
eV
原始总能量
-52.6678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
14.7756
总磁矩
4.7357
μB

其他信息

原型 ID

AB3C8_37_spg12

分解产物

FeCl2 KFeCl4

计算时间

2023-09-07 23:30:21.159338

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: agm005995455).

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 agm005995455
data_agm005995455
_cell_length_a     6.26477
_cell_length_b     6.26477
_cell_length_c     9.17821
_cell_angle_alpha  93.97454
_cell_angle_beta   93.97454
_cell_angle_gamma  69.10695
_cell_volume       335.34126
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62369 0.62369 0.28936 1.00000
  Fe2 Fe 0.37631 0.37631 0.71064 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.24774 0.76415 0.69514 1.00000
  Cl2 Cl 0.69543 0.69543 0.06966 1.00000
  Cl3 Cl 0.76415 0.24774 0.69514 1.00000
  Cl4 Cl 0.23286 0.23286 0.51095 1.00000
  Cl5 Cl 0.23585 0.75226 0.30486 1.00000
  Cl6 Cl 0.76714 0.76714 0.48905 1.00000
  Cl7 Cl 0.75226 0.23585 0.30486 1.00000
  Cl8 Cl 0.30457 0.30457 0.93034 1.00000
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