KHCO3

Alexandria ALEX

Alex-ID: agm005238003 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KHCO3

Alex-ID

agm005238003

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

318.13

Å³

晶胞参数 a

5.5902

晶胞参数 b

5.5902

晶胞参数 c

11.1398

α 角

76.21

β 角

76.21

γ 角

73.13

组成

元素组成（原子分数）

组成信息

化学式

KHCO3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3085

eV/atom

形成能

-1.6110

eV/atom

校正后总能量

-152.4268

原始总能量

-143.9993

电子结构

间接带隙

3.3759

直接带隙

3.3759

费米能级态密度

0.0000

总磁矩

0.0758

μB

其他信息

原型 ID

ABCD3_352_spg15

分解产物

KHCO3

计算时间

2023-05-09 14:06:59.206622

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: agm005238003).

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 agm005238003
data_agm005238003
_cell_length_a     5.59016
_cell_length_b     5.59016
_cell_length_c     11.13979
_cell_angle_alpha  76.21179
_cell_angle_beta   76.21179
_cell_angle_gamma  73.12763
_cell_volume       318.12819
_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 0.01859 0.70370 0.13279 1.00000
  K2 K 0.29630 0.98141 0.36721 1.00000
  K3 K 0.98141 0.29630 0.86721 1.00000
  K4 K 0.70370 0.01859 0.63279 1.00000
  H1 H 0.62391 0.41918 0.35199 1.00000
  H2 H 0.58082 0.37609 0.14801 1.00000
  H3 H 0.37609 0.58082 0.64801 1.00000
  H4 H 0.41918 0.62391 0.85199 1.00000
  C1 C 0.91071 0.54056 0.44994 1.00000
  C2 C 0.45944 0.08929 0.05006 1.00000
  C3 C 0.08929 0.45944 0.55006 1.00000
  C4 C 0.54056 0.91071 0.94994 1.00000
  O1 O 0.46020 0.45294 0.31745 1.00000
  O2 O 0.54706 0.53980 0.18255 1.00000
  O3 O 0.53980 0.54706 0.68255 1.00000
  O4 O 0.45294 0.46020 0.81745 1.00000
  O5 O 0.86293 0.35886 0.41576 1.00000
  O6 O 0.64114 0.13707 0.08424 1.00000
  O7 O 0.13707 0.64114 0.58424 1.00000
  O8 O 0.35886 0.86293 0.91576 1.00000
  O9 O 0.82855 0.77446 0.40942 1.00000
  O10 O 0.22554 0.17145 0.09058 1.00000
  O11 O 0.17145 0.22554 0.59058 1.00000
  O12 O 0.77446 0.82855 0.90942 1.00000

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