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K3FeI6

Alexandria ALEX

Alex-ID: agm003573019 · 空间群: R-3 (#148)

基础信息

化学式
K3FeI6
Alex-ID
agm003573019
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
929.07
ų
晶胞参数 a
9.7578
Å
晶胞参数 b
9.7578
Å
晶胞参数 c
9.7578
Å
α 角
89.86
°
β 角
89.86
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
K3FeI6
K
6.00 · 30.0%
Fe
2.00 · 10.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
-0.8815
eV/atom
校正后总能量
-59.7705
eV
原始总能量
-59.7705
eV

电子结构

间接带隙
0.2739
eV
直接带隙
0.2739
eV
费米能级态密度
1.7216
总磁矩
9.9749
μB

其他信息

原型 ID

AB3C6_430_spg148

分解产物

KFeI4 KI

计算时间

2022-03-29 21:05:07.517750

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: agm003573019).

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 agm003573019
data_agm003573019
_cell_length_a     9.75778
_cell_length_b     9.75778
_cell_length_c     9.75778
_cell_angle_alpha  89.85915
_cell_angle_beta   89.85915
_cell_angle_gamma  89.85915
_cell_volume       929.07020
_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 0.43289 0.91872 0.76244 1.00000
  K2 K 0.91872 0.76244 0.43289 1.00000
  K3 K 0.23756 0.56711 0.08128 1.00000
  K4 K 0.76244 0.43289 0.91872 1.00000
  K5 K 0.08128 0.23756 0.56711 1.00000
  K6 K 0.56711 0.08128 0.23756 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  I1 I 0.26739 0.93199 0.08897 1.00000
  I2 I 0.06801 0.91103 0.73261 1.00000
  I3 I 0.55590 0.77924 0.45175 1.00000
  I4 I 0.91103 0.73261 0.06801 1.00000
  I5 I 0.45175 0.55590 0.77924 1.00000
  I6 I 0.22076 0.54825 0.44410 1.00000
  I7 I 0.77924 0.45175 0.55590 1.00000
  I8 I 0.54825 0.44410 0.22076 1.00000
  I9 I 0.08897 0.26739 0.93199 1.00000
  I10 I 0.44410 0.22076 0.54825 1.00000
  I11 I 0.93199 0.08897 0.26739 1.00000
  I12 I 0.73261 0.06801 0.91103 1.00000
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