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K3(FeI4)2

Alexandria ALEX

Alex-ID: agm005607002 · 空间群: C2/m (#12)

基础信息

化学式
K3(FeI4)2
Alex-ID
agm005607002
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
620.12
ų
晶胞参数 a
8.5349
Å
晶胞参数 b
10.2416
Å
晶胞参数 c
9.1981
Å
α 角
56.17
°
β 角
72.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3(FeI4)2
K
3.00 · 23.1%
Fe
2.00 · 15.4%
I
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0301
eV/atom
形成能
-0.7497
eV/atom
校正后总能量
-42.3786
eV
原始总能量
-42.3786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
8.8094
总磁矩
9.0000
μB

其他信息

原型 ID

A2B3C8_132_spg12

分解产物

KFeI4 FeI2 KI

计算时间

2023-06-15 21:11:12.395264

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: agm005607002).

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 agm005607002
data_agm005607002
_cell_length_a     8.53493
_cell_length_b     10.24165
_cell_length_c     9.19809
_cell_angle_alpha  56.17026
_cell_angle_beta   72.02820
_cell_angle_gamma  90.00001
_cell_volume       620.11557
_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
  K2 K 0.50000 0.27964 0.00000 1.00000
  K3 K 0.50000 0.72036 1.00000 1.00000
  Fe1 Fe 0.13140 0.68953 0.62095 1.00000
  Fe2 Fe 0.86860 0.31047 0.37905 1.00000
  I1 I 0.19024 0.34880 0.30241 1.00000
  I2 I 0.80976 0.65120 0.69759 1.00000
  I3 I 0.27745 0.87592 0.24817 1.00000
  I4 I 0.72255 0.12408 0.75183 1.00000
  I5 I 0.23195 0.84318 0.73392 1.00000
  I6 I 0.23195 0.42291 0.73392 1.00000
  I7 I 0.76805 0.57709 0.26608 1.00000
  I8 I 0.76805 0.15682 0.26608 1.00000
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