K10Co4O9

Alexandria ALEX

Alex-ID: agm005221675 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K10Co4O9

Alex-ID

agm005221675

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

458.44

Å³

晶胞参数 a

6.7616

晶胞参数 b

9.1743

晶胞参数 c

9.3149

α 角

119.84

β 角

110.29

γ 角

90.43

组成

元素组成（原子分数）

组成信息

化学式

K10Co4O9

10.00 · 43.5%

4.00 · 17.4%

9.00 · 39.1%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-1.4536

eV/atom

校正后总能量

-117.5741

原始总能量

-103.7575

电子结构

间接带隙

1.4366

直接带隙

1.4635

费米能级态密度

-0.0007

总磁矩

11.8896

μB

其他信息

原型 ID

A4B9C10_4_spg1

分解产物

K3CoO2 K3CoO3 Co

计算时间

2022-12-12 22:01:49.382754

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: agm005221675).

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 agm005221675
data_agm005221675
_cell_length_a     6.76161
_cell_length_b     9.17425
_cell_length_c     9.31492
_cell_angle_alpha  119.84196
_cell_angle_beta   110.29043
_cell_angle_gamma  90.43430
_cell_volume       458.44011
_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 0.08564 0.21070 0.93600 1.00000
  K2 K 0.05688 0.60381 0.33290 1.00000
  K3 K 0.26008 0.04536 0.51366 1.00000
  K4 K 0.44223 0.48102 0.66351 1.00000
  K5 K 0.54835 0.93043 0.80805 1.00000
  K6 K 0.45828 0.07593 0.18073 1.00000
  K7 K 0.55897 0.51962 0.33116 1.00000
  K8 K 0.74026 0.94181 0.47265 1.00000
  K9 K 0.92739 0.40070 0.66890 1.00000
  K10 K 0.90623 0.78478 0.06697 1.00000
  Co1 Co 0.03187 0.77800 0.73930 1.00000
  Co2 Co 0.65572 0.34646 0.95347 1.00000
  Co3 Co 0.37976 0.67787 0.06734 1.00000
  Co4 Co 0.96847 0.22343 0.26314 1.00000
  O1 O 0.12052 0.90958 0.66902 1.00000
  O2 O 0.27424 0.71115 0.87496 1.00000
  O3 O 0.22694 0.31673 0.29044 1.00000
  O4 O 0.31395 0.75454 0.26175 1.00000
  O5 O 0.66672 0.23261 0.73320 1.00000
  O6 O 0.76954 0.68136 0.70279 1.00000
  O7 O 0.63809 0.58215 0.08572 1.00000
  O8 O 0.70804 0.25925 0.10738 1.00000
  O9 O 0.88753 0.10842 0.35327 1.00000

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