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KH3C2O3

Alexandria ALEX

Alex-ID: agm005244710 · 空间群: P-1 (#2)

基础信息

化学式
KH3C2O3
Alex-ID
agm005244710
元素数
4
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
222.12
ų
晶胞参数 a
3.8941
Å
晶胞参数 b
5.7456
Å
晶胞参数 c
10.0838
Å
α 角
99.30
°
β 角
89.82
°
γ 角
93.91
°

组成

元素组成(原子分数)
组成信息
化学式
KH3C2O3
K
2.00 · 11.1%
H
6.00 · 33.3%
C
4.00 · 22.2%
O
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1303
eV/atom
形成能
-1.2698
eV/atom
校正后总能量
-111.1442
eV
原始总能量
-106.9305
eV

电子结构

间接带隙
5.1087
eV
直接带隙
5.1115
eV
费米能级态密度
0.0000
总磁矩
0.0995
μB

其他信息

原型 ID

AB2C3D3_33_spg2

分解产物

K2H2CO4 H2O C

计算时间

2023-05-07 14:23:25.832557

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: agm005244710).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005244710
data_agm005244710
_cell_length_a     3.89415
_cell_length_b     5.74556
_cell_length_c     10.08383
_cell_angle_alpha  99.29997
_cell_angle_beta   89.82412
_cell_angle_gamma  93.91088
_cell_volume       222.12485
_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 0.86877 0.71488 0.87700 1.00000
  K2 K 0.13123 0.28512 0.12300 1.00000
  H1 H 0.02946 0.16656 0.61414 1.00000
  H2 H 0.97054 0.83344 0.38586 1.00000
  H3 H 0.18736 0.45403 0.58148 1.00000
  H4 H 0.81264 0.54597 0.41852 1.00000
  H5 H 0.43657 0.20313 0.53497 1.00000
  H6 H 0.56343 0.79687 0.46503 1.00000
  C1 C 0.49583 0.16257 0.80679 1.00000
  C2 C 0.50417 0.83743 0.19321 1.00000
  C3 C 0.25843 0.28719 0.60982 1.00000
  C4 C 0.74157 0.71281 0.39018 1.00000
  O1 O 0.42110 0.35063 0.73981 1.00000
  O2 O 0.57890 0.64937 0.26019 1.00000
  O3 O 0.39763 0.95574 0.75397 1.00000
  O4 O 0.60237 0.04426 0.24603 1.00000
  O5 O 0.65957 0.23335 0.91591 1.00000
  O6 O 0.34043 0.76665 0.08409 1.00000
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