KCoH3(CO2)3

Alexandria ALEX

Alex-ID: agm005288671 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KCoH3(CO2)3

Alex-ID

agm005288671

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

346.14

Å³

晶胞参数 a

7.1229

晶胞参数 b

7.1229

晶胞参数 c

6.9736

α 角

85.68

β 角

85.68

γ 角

79.44

组成

元素组成（原子分数）

组成信息

化学式

KCoH3(CO2)3

2.00 · 7.1%

6.00 · 21.4%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1176

eV/atom

形成能

-1.4023

eV/atom

校正后总能量

-189.9978

原始总能量

-177.8223

电子结构

间接带隙

2.9071

直接带隙

2.9071

费米能级态密度

0.0000

总磁矩

6.1341

μB

其他信息

原型 ID

ABC3D3E6_7_spg15

分解产物

KHCO3 CoCO3 H2O C Co

计算时间

2023-05-11 07:20:54.748034

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: agm005288671).

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 agm005288671
data_agm005288671
_cell_length_a     7.12285
_cell_length_b     7.12285
_cell_length_c     6.97360
_cell_angle_alpha  85.67981
_cell_angle_beta   85.67981
_cell_angle_gamma  79.44281
_cell_volume       346.14476
_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 0.10680 0.89320 0.25000 1.00000
  K2 K 0.89320 0.10680 0.75000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  H1 H 0.32837 0.43147 0.46850 1.00000
  H2 H 0.37520 0.62480 0.75000 1.00000
  H3 H 0.43147 0.32837 0.96850 1.00000
  H4 H 0.56853 0.67163 0.03150 1.00000
  H5 H 0.62480 0.37520 0.25000 1.00000
  H6 H 0.67163 0.56853 0.53150 1.00000
  C1 C 0.25329 0.74671 0.75000 1.00000
  C2 C 0.26554 0.37342 0.34951 1.00000
  C3 C 0.37342 0.26554 0.84951 1.00000
  C4 C 0.62658 0.73446 0.15049 1.00000
  C5 C 0.73446 0.62658 0.65049 1.00000
  C6 C 0.74671 0.25329 0.25000 1.00000
  O1 O 0.11584 0.74003 0.87563 1.00000
  O2 O 0.16951 0.49641 0.23717 1.00000
  O3 O 0.19317 0.29805 0.83874 1.00000
  O4 O 0.25997 0.88416 0.62437 1.00000
  O5 O 0.29805 0.19317 0.33874 1.00000
  O6 O 0.50359 0.83049 0.26283 1.00000
  O7 O 0.49641 0.16951 0.73717 1.00000
  O8 O 0.70195 0.80683 0.66126 1.00000
  O9 O 0.74003 0.11584 0.37563 1.00000
  O10 O 0.80683 0.70195 0.16126 1.00000
  O11 O 0.83049 0.50359 0.76283 1.00000
  O12 O 0.88416 0.25997 0.12437 1.00000

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