K5(FeO3)2

Alexandria ALEX

Alex-ID: agm005673000 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5(FeO3)2

Alex-ID

agm005673000

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

517.68

Å³

晶胞参数 a

6.3805

晶胞参数 b

6.3805

晶胞参数 c

14.1170

α 角

81.77

β 角

81.77

γ 角

66.10

组成

元素组成（原子分数）

组成信息

化学式

K5(FeO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0194

eV/atom

形成能

-1.7055

eV/atom

校正后总能量

-148.7134

原始总能量

-129.3539

电子结构

间接带隙

0.1176

直接带隙

0.1183

费米能级态密度

10.4273

总磁矩

18.0000

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

K4Fe2O5 K2O3 K3FeO3

计算时间

2023-06-20 09:41:00.147200

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: agm005673000).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005673000
data_agm005673000
_cell_length_a     6.38045
_cell_length_b     6.38045
_cell_length_c     14.11704
_cell_angle_alpha  81.76526
_cell_angle_beta   81.76526
_cell_angle_gamma  66.09575
_cell_volume       517.68343
_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 0.67776 0.22042 0.99752 1.00000
  K2 K 0.77958 0.32224 0.50248 1.00000
  K3 K 0.32224 0.77958 0.00248 1.00000
  K4 K 0.22042 0.67776 0.49752 1.00000
  K5 K 0.75776 0.93600 0.71469 1.00000
  K6 K 0.06400 0.24224 0.78531 1.00000
  K7 K 0.24224 0.06400 0.28531 1.00000
  K8 K 0.93600 0.75776 0.21469 1.00000
  K9 K 0.37514 0.62486 0.75000 1.00000
  K10 K 0.62486 0.37514 0.25000 1.00000
  Fe1 Fe 0.34532 0.10298 0.57402 1.00000
  Fe2 Fe 0.89702 0.65468 0.92598 1.00000
  Fe3 Fe 0.65468 0.89702 0.42598 1.00000
  Fe4 Fe 0.10298 0.34532 0.07402 1.00000
  O1 O 0.09912 0.03606 0.62404 1.00000
  O2 O 0.96394 0.90088 0.87596 1.00000
  O3 O 0.90088 0.96394 0.37596 1.00000
  O4 O 0.03606 0.09912 0.12404 1.00000
  O5 O 0.38057 0.30477 0.64408 1.00000
  O6 O 0.69523 0.61943 0.85592 1.00000
  O7 O 0.61943 0.69523 0.35592 1.00000
  O8 O 0.30477 0.38057 0.14408 1.00000
  O9 O 0.61364 0.81023 0.56216 1.00000
  O10 O 0.18977 0.38636 0.93784 1.00000
  O11 O 0.38636 0.18977 0.43784 1.00000
  O12 O 0.81023 0.61364 0.06216 1.00000

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