导航

HEAS Data Platform · 材料科学计算数据库

K3(CuO2)2

Alexandria ALEX

Alex-ID: agm003337892 · 空间群: C2/m (#12)

基础信息

化学式
K3(CuO2)2
Alex-ID
agm003337892
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
155.51
ų
晶胞参数 a
3.9134
Å
晶胞参数 b
6.2993
Å
晶胞参数 c
9.0791
Å
α 角
130.44
°
β 角
90.00
°
γ 角
108.10
°

组成

元素组成(原子分数)
组成信息
化学式
K3(CuO2)2
K
3.00 · 33.3%
Cu
2.00 · 22.2%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0614
eV/atom
形成能
-1.2980
eV/atom
校正后总能量
-43.1415
eV
原始总能量
-40.3323
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7716
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_473_spg12

分解产物

K4(CuO2)3 K3CuO2

计算时间

2022-01-30 00:17:32.474242

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: agm003337892).

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 agm003337892
data_agm003337892
_cell_length_a     3.91343
_cell_length_b     6.29935
_cell_length_c     9.07912
_cell_angle_alpha  130.44099
_cell_angle_beta   90.00000
_cell_angle_gamma  108.09670
_cell_volume       155.50956
_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 0.60191 0.20383 0.76669 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.39809 0.79617 0.23331 1.00000
  Cu1 Cu 0.74512 0.49024 0.37449 1.00000
  Cu2 Cu 0.25488 0.50976 0.62551 1.00000
  O1 O 0.72073 0.44146 0.15386 1.00000
  O2 O 0.27927 0.55854 0.84614 1.00000
  O3 O 0.74823 0.49647 0.58638 1.00000
  O4 O 0.25177 0.50353 0.41362 1.00000
获取直接链接