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K5(CuO)3

Alexandria ALEX

Alex-ID: agm005679953 · 空间群: P-62m (#189)

基础信息

化学式
K5(CuO)3
Alex-ID
agm005679953
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
257.76
ų
晶胞参数 a
3.7496
Å
晶胞参数 b
8.9094
Å
晶胞参数 c
8.9094
Å
α 角
120.00
°
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
K5(CuO)3
K
5.00 · 45.5%
Cu
3.00 · 27.3%
O
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.2197
eV/atom
形成能
-0.8362
eV/atom
校正后总能量
-42.0640
eV
原始总能量
-39.9571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
3.4972
总磁矩
0.2845
μB

其他信息

原型 ID

A3B3C5_0_spg189

分解产物

K9O2 K3CuO2 Cu

计算时间

2023-06-23 01:01:50.098883

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: agm005679953).

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 agm005679953
data_agm005679953
_cell_length_a     3.74959
_cell_length_b     8.90942
_cell_length_c     8.90942
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.75841
_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 0.50000 0.33333 0.66667 1.00000
  K2 K 0.50000 0.66667 0.33333 1.00000
  K3 K 0.50000 0.24807 0.24807 1.00000
  K4 K 0.50000 0.00000 0.75193 1.00000
  K5 K 0.50000 0.75193 1.00000 1.00000
  Cu1 Cu 0.00000 0.62403 0.62403 1.00000
  Cu2 Cu 0.00000 0.37597 0.00000 1.00000
  Cu3 Cu 0.00000 1.00000 0.37597 1.00000
  O1 O 0.50000 0.62499 0.62499 1.00000
  O2 O 0.50000 1.00000 0.37501 1.00000
  O3 O 0.50000 0.37501 0.00000 1.00000
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