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K3(FeO2)2

Alexandria ALEX

Alex-ID: agm005641901 · 空间群: C2/c (#15)

基础信息

化学式
K3(FeO2)2
Alex-ID
agm005641901
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
308.23
ų
晶胞参数 a
5.8617
Å
晶胞参数 b
7.4122
Å
晶胞参数 c
7.4122
Å
α 角
73.33
°
β 角
88.02
°
γ 角
88.02
°

组成

元素组成(原子分数)
组成信息
化学式
K3(FeO2)2
K
6.00 · 33.3%
Fe
4.00 · 22.2%
O
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
-1.6970
eV/atom
校正后总能量
-110.6754
eV
原始总能量
-94.1250
eV

电子结构

间接带隙
1.5013
eV
直接带隙
1.5253
eV
费米能级态密度
-0.0001
总磁矩
18.0000
μB

其他信息

原型 ID

A2B3C4_14_spg15

分解产物

K4Fe2O5 KFeO2 Fe

计算时间

2023-06-27 20:16:04.630713

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: agm005641901).

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 agm005641901
data_agm005641901
_cell_length_a     5.86171
_cell_length_b     7.41222
_cell_length_c     7.41222
_cell_angle_alpha  73.33362
_cell_angle_beta   88.02386
_cell_angle_gamma  88.02386
_cell_volume       308.23429
_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 0.95969 0.96843 0.25345 1.00000
  K2 K 0.54031 0.74655 0.03157 1.00000
  K3 K 0.04031 0.03157 0.74655 1.00000
  K4 K 0.45969 0.25345 0.96843 1.00000
  K5 K 0.25000 0.59780 0.40220 1.00000
  K6 K 0.75000 0.40220 0.59780 1.00000
  Fe1 Fe 0.42726 0.17090 0.40528 1.00000
  Fe2 Fe 0.07274 0.59472 0.82910 1.00000
  Fe3 Fe 0.57274 0.82910 0.59472 1.00000
  Fe4 Fe 0.92726 0.40528 0.17090 1.00000
  O1 O 0.48167 0.93815 0.32398 1.00000
  O2 O 0.01833 0.67602 0.06185 1.00000
  O3 O 0.51833 0.06185 0.67602 1.00000
  O4 O 0.98167 0.32398 0.93815 1.00000
  O5 O 0.10844 0.26158 0.38444 1.00000
  O6 O 0.39156 0.61556 0.73842 1.00000
  O7 O 0.89156 0.73842 0.61556 1.00000
  O8 O 0.60844 0.38444 0.26158 1.00000
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