导航

HEAS Data Platform · 材料科学计算数据库

Cs2Cu2PbO6

Alexandria ALEX

Alex-ID: agm004570847 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs2Cu2PbO6
Alex-ID
agm004570847
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
212.02
ų
晶胞参数 a
6.0770
Å
晶胞参数 b
6.0770
Å
晶胞参数 c
7.5005
Å
α 角
66.10
°
β 角
66.10
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Cu2PbO6
Cs
2.00 · 18.2%
Cu
2.00 · 18.2%
Pb
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1913
eV/atom
形成能
-1.1460
eV/atom
校正后总能量
-56.0965
eV
原始总能量
-51.8828
eV

电子结构

间接带隙
0.0270
eV
直接带隙
0.1134
eV
费米能级态密度
4.7534
总磁矩
3.8413
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Cs(PbO2)4 Cu6PbO8 CsCuO2 CsO12

计算时间

2022-06-24 12:21:54.656912

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: agm004570847).

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 agm004570847
data_agm004570847
_cell_length_a     6.07696
_cell_length_b     6.07696
_cell_length_c     7.50052
_cell_angle_alpha  66.10244
_cell_angle_beta   66.10244
_cell_angle_gamma  60.00000
_cell_volume       212.01827
_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
  Cs1 Cs 0.79017 0.79017 0.62950 1.00000
  Cs2 Cs 0.20983 0.20983 0.37050 1.00000
  Cu1 Cu 0.39672 0.39672 0.80983 1.00000
  Cu2 Cu 0.60328 0.60328 0.19017 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76467 0.76467 0.21476 1.00000
  O2 O 0.25591 0.76467 0.21476 1.00000
  O3 O 0.76467 0.25591 0.21476 1.00000
  O4 O 0.23533 0.74409 0.78524 1.00000
  O5 O 0.74409 0.23533 0.78524 1.00000
  O6 O 0.23533 0.23533 0.78524 1.00000
获取直接链接