KHCO3

Alexandria ALEX

Alex-ID: agm007647167 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KHCO3

Alex-ID

agm007647167

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

337.21

Å³

晶胞参数 a

10.7180

晶胞参数 b

4.1565

晶胞参数 c

8.5609

α 角

62.15

β 角

90.00

γ 角

90.00

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

0.0000

eV/atom

形成能

-1.9195

eV/atom

校正后总能量

-159.8300

原始总能量

-151.4025

电子结构

间接带隙

4.7927

直接带隙

4.7927

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_869_spg19

分解产物

KHCO3

计算时间

2024-05-04 05:07:53.351179

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: agm007647167).

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 agm007647167
data_agm007647167
_cell_length_a     10.71801
_cell_length_b     4.15645
_cell_length_c     8.56091
_cell_angle_alpha  62.15138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.21003
_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 0.51037 0.94308 0.76811 1.00000
  K2 K 0.01037 0.05692 0.73189 1.00000
  K3 K 0.48963 0.05692 0.23189 1.00000
  K4 K 0.98963 0.94308 0.26811 1.00000
  H1 H 0.73905 0.16740 0.38536 1.00000
  H2 H 0.23905 0.83260 0.11464 1.00000
  H3 H 0.26095 0.83260 0.61464 1.00000
  H4 H 0.76095 0.16740 0.88536 1.00000
  C1 C 0.74926 0.69724 0.60680 1.00000
  C2 C 0.24926 0.30276 0.89320 1.00000
  C3 C 0.25074 0.30276 0.39320 1.00000
  C4 C 0.75074 0.69724 0.10680 1.00000
  O1 O 0.86649 0.69302 0.59167 1.00000
  O2 O 0.36649 0.30698 0.90833 1.00000
  O3 O 0.13351 0.30698 0.40833 1.00000
  O4 O 0.63351 0.69302 0.09167 1.00000
  O5 O 0.68351 0.46148 0.73394 1.00000
  O6 O 0.18351 0.53852 0.76606 1.00000
  O7 O 0.31649 0.53852 0.26606 1.00000
  O8 O 0.81649 0.46148 0.23394 1.00000
  O9 O 0.68135 0.97583 0.48115 1.00000
  O10 O 0.18135 0.02417 0.01885 1.00000
  O11 O 0.31865 0.02417 0.51885 1.00000
  O12 O 0.81865 0.97583 0.98115 1.00000

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