导航

HEAS Data Platform · 材料科学计算数据库

KFeCl4

Alexandria ALEX

Alex-ID: agm005756166 · 空间群: I4_1/amd (#141)

基础信息

化学式
KFeCl4
Alex-ID
agm005756166
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
411.98
ų
晶胞参数 a
8.1857
Å
晶胞参数 b
8.1856
Å
晶胞参数 c
8.1856
Å
α 角
75.39
°
β 角
75.39
°
γ 角
119.70
°

组成

元素组成(原子分数)
组成信息
化学式
KFeCl4
K
2.00 · 16.7%
Fe
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.6213
eV/atom
校正后总能量
-48.6165
eV
原始总能量
-48.6165
eV

电子结构

间接带隙
1.4058
eV
直接带隙
1.4058
eV
费米能级态密度
-0.0009
总磁矩
10.0000
μB

其他信息

原型 ID

ABC4_1184_spg141

分解产物

KFeCl4

计算时间

2023-08-05 00:21:28.201442

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: agm005756166).

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 agm005756166
data_agm005756166
_cell_length_a     8.18572
_cell_length_b     8.18564
_cell_length_c     8.18564
_cell_angle_alpha  75.38625
_cell_angle_beta   75.38594
_cell_angle_gamma  119.69584
_cell_volume       411.98141
_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 0.87500 0.62499 0.25003 1.00000
  K2 K 0.12498 0.37498 0.74997 1.00000
  Fe1 Fe 0.62499 0.87498 0.75002 1.00000
  Fe2 Fe 0.37501 0.12500 0.24998 1.00000
  Cl1 Cl 0.28700 0.71389 0.92687 1.00000
  Cl2 Cl 0.64071 0.71386 0.57313 1.00000
  Cl3 Cl 0.21387 0.14077 0.07312 1.00000
  Cl4 Cl 0.71301 0.28610 0.07313 1.00000
  Cl5 Cl 0.21384 0.78699 0.42687 1.00000
  Cl6 Cl 0.78613 0.85922 0.92688 1.00000
  Cl7 Cl 0.35929 0.28612 0.42687 1.00000
  Cl8 Cl 0.78616 0.21299 0.57313 1.00000
获取直接链接