K4C2O9

Alexandria ALEX

Alex-ID: agm005266979 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K4C2O9

Alex-ID

agm005266979

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

514.27

Å³

晶胞参数 a

9.0990

晶胞参数 b

9.0990

晶胞参数 c

7.6278

α 角

66.57

β 角

66.57

γ 角

93.19

组成

元素组成（原子分数）

组成信息

化学式

K4C2O9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1463

eV/atom

形成能

-1.6640

eV/atom

校正后总能量

-184.8818

原始总能量

-172.2406

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

9.8260

总磁矩

8.0107

μB

其他信息

原型 ID

A2B4C9_162_spg15

分解产物

K3(CO3)2 K2CO3 KO12

计算时间

2023-05-14 06:52:01.169243

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: agm005266979).

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 agm005266979
data_agm005266979
_cell_length_a     9.09897
_cell_length_b     9.09897
_cell_length_c     7.62782
_cell_angle_alpha  66.57177
_cell_angle_beta   66.57177
_cell_angle_gamma  93.18887
_cell_volume       514.26798
_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 0.77947 0.22053 0.75000 1.00000
  K2 K 0.22053 0.77947 0.25000 1.00000
  K3 K 0.21018 0.78982 0.75000 1.00000
  K4 K 0.78982 0.21018 0.25000 1.00000
  K5 K 0.42054 0.27879 0.60092 1.00000
  K6 K 0.57946 0.72121 0.39908 1.00000
  K7 K 0.72121 0.57946 0.89908 1.00000
  K8 K 0.27879 0.42054 0.10092 1.00000
  C1 C 0.56571 0.88440 0.81626 1.00000
  C2 C 0.43429 0.11560 0.18374 1.00000
  C3 C 0.11560 0.43429 0.68374 1.00000
  C4 C 0.88440 0.56571 0.31626 1.00000
  O1 O 0.59219 0.02825 0.66172 1.00000
  O2 O 0.40781 0.97175 0.33828 1.00000
  O3 O 0.97175 0.40781 0.83828 1.00000
  O4 O 0.02825 0.59219 0.16172 1.00000
  O5 O 0.35970 0.13364 0.06601 1.00000
  O6 O 0.64030 0.86636 0.93399 1.00000
  O7 O 0.86636 0.64030 0.43399 1.00000
  O8 O 0.13364 0.35970 0.56601 1.00000
  O9 O 0.06420 0.00032 0.92595 1.00000
  O10 O 0.93580 0.99968 0.07405 1.00000
  O11 O 0.99968 0.93580 0.57405 1.00000
  O12 O 0.00032 0.06420 0.42595 1.00000
  O13 O 0.57678 0.42322 0.75000 1.00000
  O14 O 0.42322 0.57678 0.25000 1.00000
  O15 O 0.46401 0.75751 0.85120 1.00000
  O16 O 0.53599 0.24249 0.14880 1.00000
  O17 O 0.24249 0.53599 0.64880 1.00000
  O18 O 0.75751 0.46401 0.35120 1.00000

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