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KFeCoCl5

Alexandria ALEX

Alex-ID: agm005068356 · 空间群: C2/c (#15)

基础信息

化学式
KFeCoCl5
Alex-ID
agm005068356
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
409.64
ų
晶胞参数 a
7.1583
Å
晶胞参数 b
7.1583
Å
晶胞参数 c
9.0257
Å
α 角
103.45
°
β 角
103.45
°
γ 角
106.14
°

组成

元素组成(原子分数)
组成信息
化学式
KFeCoCl5
K
2.00 · 12.5%
Fe
2.00 · 12.5%
Co
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-1.3238
eV/atom
校正后总能量
-67.0964
eV
原始总能量
-67.0964
eV

电子结构

间接带隙
0.0058
eV
直接带隙
0.0234
eV
费米能级态密度
11.2510
总磁矩
-1.9689
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

KFeCl4 Co CoCl2

计算时间

2022-07-12 16:21:56.616408

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: agm005068356).

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 agm005068356
data_agm005068356
_cell_length_a     7.15834
_cell_length_b     7.15834
_cell_length_c     9.02571
_cell_angle_alpha  103.44557
_cell_angle_beta   103.44557
_cell_angle_gamma  106.14416
_cell_volume       409.63598
_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 0.33865 0.66135 0.25000 1.00000
  K2 K 0.66135 0.33865 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.68634 0.31366 0.25000 1.00000
  Co2 Co 0.31366 0.68634 0.75000 1.00000
  Cl1 Cl 0.06408 0.93592 0.25000 1.00000
  Cl2 Cl 0.93592 0.06408 0.75000 1.00000
  Cl3 Cl 0.90389 0.30470 0.10500 1.00000
  Cl4 Cl 0.09611 0.69530 0.89500 1.00000
  Cl5 Cl 0.69530 0.09611 0.39500 1.00000
  Cl6 Cl 0.30470 0.90389 0.60500 1.00000
  Cl7 Cl 0.76222 0.62545 0.42786 1.00000
  Cl8 Cl 0.23778 0.37455 0.57214 1.00000
  Cl9 Cl 0.37455 0.23778 0.07214 1.00000
  Cl10 Cl 0.62545 0.76222 0.92786 1.00000
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