CuPb2Se2(ClO3)2

Alexandria ALEX

Alex-ID: agm010705362 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CuPb2Se2(ClO3)2

Alex-ID

agm010705362

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

496.18

Å³

晶胞参数 a

8.5192

晶胞参数 b

5.3508

晶胞参数 c

13.3467

α 角

90.00

β 角

125.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CuPb2Se2(ClO3)2

2.00 · 7.7%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3615

eV/atom

校正后总能量

-136.9010

原始总能量

-128.4736

电子结构

间接带隙

0.5232

直接带隙

0.5726

费米能级态密度

0.1444

总磁矩

2.0013

μB

其他信息

原型 ID

AB2C2D2E6_4_spg14

分解产物

Cu5Se4(ClO6)2 Pb3SeCl4O3 Pb3Se2(ClO3)2

计算时间

2024-12-04 06:21:57

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: agm010705362).

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 agm010705362
data_agm010705362
_cell_length_a     8.51918
_cell_length_b     5.35083
_cell_length_c     13.34666
_cell_angle_alpha  90.00000
_cell_angle_beta   125.35800
_cell_angle_gamma  90.00000
_cell_volume       496.18449
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.16395 0.43027 0.19601 1.00000
  Pb2 Pb 0.83605 0.93027 0.30399 1.00000
  Pb3 Pb 0.83605 0.56973 0.80399 1.00000
  Pb4 Pb 0.16395 0.06973 0.69601 1.00000
  Se1 Se 0.78309 0.94885 0.02273 1.00000
  Se2 Se 0.21691 0.44885 0.47727 1.00000
  Se3 Se 0.21691 0.05115 0.97727 1.00000
  Se4 Se 0.78309 0.55115 0.52273 1.00000
  Cl1 Cl 0.44288 0.91936 0.31264 1.00000
  Cl2 Cl 0.55712 0.41936 0.18736 1.00000
  Cl3 Cl 0.55712 0.08064 0.68736 1.00000
  Cl4 Cl 0.44288 0.58064 0.81264 1.00000
  O1 O 0.92684 0.11862 0.15793 1.00000
  O2 O 0.07316 0.61862 0.34207 1.00000
  O3 O 0.07316 0.88138 0.84207 1.00000
  O4 O 0.92684 0.38138 0.65793 1.00000
  O5 O 0.67263 0.77798 0.07901 1.00000
  O6 O 0.32737 0.27798 0.42099 1.00000
  O7 O 0.32737 0.22202 0.92099 1.00000
  O8 O 0.67263 0.72202 0.57901 1.00000
  O9 O 0.93562 0.73152 0.02672 1.00000
  O10 O 0.06438 0.23152 0.47328 1.00000
  O11 O 0.06438 0.26848 0.97328 1.00000
  O12 O 0.93562 0.76848 0.52672 1.00000

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