K3CuO2

Alexandria ALEX

Alex-ID: agm078626432 · 空间群: P4_12_12 (#92)

Alexandria Database API

基础信息

化学式

K3CuO2

Alex-ID

agm078626432

元素数

位点数

空间群

P4_12_12 (#92)

晶系

tetragonal

体积

519.80

Å³

晶胞参数 a

6.1035

晶胞参数 b

6.1035

晶胞参数 c

13.9536

α 角

90.00

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

K3CuO2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-1.2888

eV/atom

校正后总能量

-100.4634

原始总能量

-94.8451

电子结构

间接带隙

1.5279

直接带隙

1.5279

费米能级态密度

-0.0006

总磁矩

0.4434

μB

其他信息

原型 ID

AB2C3_149_spg92

分解产物

K3CuO2

计算时间

2025-01-09 20:48:24

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: agm078626432).

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 agm078626432
data_agm078626432
_cell_length_a     6.10347
_cell_length_b     6.10347
_cell_length_c     13.95357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.80289
_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 0.02352 0.47497 0.12454 1.00000
  K2 K 0.02503 0.52352 0.37454 1.00000
  K3 K 0.97648 0.52503 0.62454 1.00000
  K4 K 0.97497 0.47648 0.87454 1.00000
  K5 K 0.52352 0.02503 0.62546 1.00000
  K6 K 0.52503 0.97648 0.37546 1.00000
  K7 K 0.47648 0.97497 0.12546 1.00000
  K8 K 0.47497 0.02352 0.87546 1.00000
  K9 K 0.94431 0.94431 0.00000 1.00000
  K10 K 0.55569 0.44431 0.25000 1.00000
  K11 K 0.05569 0.05569 0.50000 1.00000
  K12 K 0.44431 0.55569 0.75000 1.00000
  Cu1 Cu 0.00503 0.99497 0.25000 1.00000
  Cu2 Cu 0.50503 0.50503 0.50000 1.00000
  Cu3 Cu 0.99497 0.00503 0.75000 1.00000
  Cu4 Cu 0.49497 0.49497 0.00000 1.00000
  O1 O 0.20123 0.21636 0.73801 1.00000
  O2 O 0.28364 0.70123 0.98801 1.00000
  O3 O 0.79877 0.78364 0.23801 1.00000
  O4 O 0.71636 0.29877 0.48801 1.00000
  O5 O 0.70123 0.28364 0.01199 1.00000
  O6 O 0.78364 0.79877 0.76199 1.00000
  O7 O 0.29877 0.71636 0.51199 1.00000
  O8 O 0.21636 0.20123 0.26199 1.00000

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