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K5Fe2O5

Alexandria ALEX

Alex-ID: agm005646756 · 空间群: C2/m (#12)

基础信息

化学式
K5Fe2O5
Alex-ID
agm005646756
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
212.09
ų
晶胞参数 a
3.5101
Å
晶胞参数 b
7.2010
Å
晶胞参数 c
9.1126
Å
α 角
72.27
°
β 角
90.00
°
γ 角
104.11
°

组成

元素组成(原子分数)
组成信息
化学式
K5Fe2O5
K
5.00 · 41.7%
Fe
2.00 · 16.7%
O
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1458
eV/atom
形成能
-1.5272
eV/atom
校正后总能量
-65.5539
eV
原始总能量
-56.5765
eV

电子结构

间接带隙
0.6739
eV
直接带隙
0.7415
eV
费米能级态密度
-0.2374
总磁矩
9.0000
μB

其他信息

原型 ID

A2B5C5_45_spg12

分解产物

K3FeO3 Fe

计算时间

2023-06-19 05:54:12.163315

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: agm005646756).

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 agm005646756
data_agm005646756
_cell_length_a     3.51014
_cell_length_b     7.20103
_cell_length_c     9.11256
_cell_angle_alpha  72.26625
_cell_angle_beta   90.00000
_cell_angle_gamma  104.10648
_cell_volume       212.08547
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.63732 0.27465 0.00408 1.00000
  K3 K 0.72137 0.44273 0.34770 1.00000
  K4 K 0.27863 0.55727 0.65230 1.00000
  K5 K 0.36268 0.72535 0.99592 1.00000
  Fe1 Fe 0.02974 0.05948 0.77562 1.00000
  Fe2 Fe 0.97026 0.94052 0.22438 1.00000
  O1 O 0.09977 0.19954 0.25699 1.00000
  O2 O 0.61303 0.22606 0.69881 1.00000
  O3 O 0.38697 0.77394 0.30119 1.00000
  O4 O 0.90023 0.80046 0.74301 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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