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KAc2(CuO3)2

Alexandria ALEX

Alex-ID: agm004570898 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
KAc2(CuO3)2
Alex-ID
agm004570898
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
201.96
ų
晶胞参数 a
5.8457
Å
晶胞参数 b
5.8457
Å
晶胞参数 c
7.6134
Å
α 角
67.42
°
β 角
67.42
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
KAc2(CuO3)2
K
1.00 · 9.1%
Ac
2.00 · 18.2%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3590
eV/atom
形成能
-2.0182
eV/atom
校正后总能量
-69.5885
eV
原始总能量
-65.3747
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
6.8912
总磁矩
2.3969
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Ac(CuO2)2 KCuO2 Ac4CuO7 AcCuO2

计算时间

2022-06-24 15:48:31.247681

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: agm004570898).

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 agm004570898
data_agm004570898
_cell_length_a     5.84566
_cell_length_b     5.84566
_cell_length_c     7.61344
_cell_angle_alpha  67.42426
_cell_angle_beta   67.42426
_cell_angle_gamma  60.00000
_cell_volume       201.96180
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.79953 0.79953 0.60142 1.00000
  Ac2 Ac 0.20047 0.20047 0.39858 1.00000
  Cu1 Cu 0.43505 0.43505 0.69485 1.00000
  Cu2 Cu 0.56495 0.56495 0.30515 1.00000
  O1 O 0.73875 0.73875 0.32209 1.00000
  O2 O 0.20041 0.73875 0.32209 1.00000
  O3 O 0.73875 0.20041 0.32209 1.00000
  O4 O 0.26125 0.79959 0.67791 1.00000
  O5 O 0.79959 0.26125 0.67791 1.00000
  O6 O 0.26125 0.26125 0.67791 1.00000
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