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K4CO4

Alexandria ALEX

Alex-ID: agm005227601 · 空间群: C2 (#5)

基础信息

化学式
K4CO4
Alex-ID
agm005227601
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
163.86
ų
晶胞参数 a
5.8155
Å
晶胞参数 b
5.8155
Å
晶胞参数 c
6.1580
Å
α 角
67.51
°
β 角
67.51
°
γ 角
61.47
°

组成

元素组成(原子分数)
组成信息
化学式
K4CO4
K
4.00 · 44.4%
C
1.00 · 11.1%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1771
eV/atom
形成能
-1.6546
eV/atom
校正后总能量
-48.3573
eV
原始总能量
-45.5481
eV

电子结构

间接带隙
1.4308
eV
直接带隙
1.4775
eV
费米能级态密度
-0.0004
总磁矩
0.1483
μB

其他信息

原型 ID

AB4C4_246_spg5

分解产物

K2O K2CO3

计算时间

2023-04-21 03:12:38.493630

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: agm005227601).

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 agm005227601
data_agm005227601
_cell_length_a     5.81552
_cell_length_b     5.81552
_cell_length_c     6.15801
_cell_angle_alpha  67.51487
_cell_angle_beta   67.51487
_cell_angle_gamma  61.46624
_cell_volume       163.86037
_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 0.27608 0.06158 0.45505 1.00000
  K2 K 0.51124 0.22359 0.86895 1.00000
  K3 K 0.93842 0.72392 0.54495 1.00000
  K4 K 0.77641 0.48876 0.13105 1.00000
  C1 C 0.22078 0.77922 0.00000 1.00000
  O1 O 0.15251 0.98390 0.11312 1.00000
  O2 O 0.01610 0.84749 0.88688 1.00000
  O3 O 0.47519 0.74933 0.81947 1.00000
  O4 O 0.25067 0.52481 0.18053 1.00000
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