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Cs3Ce2Te6Pb

Alexandria ALEX

Alex-ID: agm033297897 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs3Ce2Te6Pb
Alex-ID
agm033297897
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
514.52
ų
晶胞参数 a
11.3997
Å
晶胞参数 b
11.3997
Å
晶胞参数 c
10.4287
Å
α 角
69.99
°
β 角
110.01
°
γ 角
156.09
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Ce2Te6Pb
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-1.1425
eV/atom
校正后总能量
-50.7057
eV
原始总能量
-50.7057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
7.4619
总磁矩
1.0157
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Cs3Ce2Te6Pb

计算时间

2024-12-30 05:19:07

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: agm033297897).

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 agm033297897
data_agm033297897
_cell_length_a     11.39968
_cell_length_b     11.39968
_cell_length_c     10.42866
_cell_angle_alpha  69.99392
_cell_angle_beta   110.00608
_cell_angle_gamma  156.09378
_cell_volume       514.51972
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.83868 0.16132 0.16660 1.00000
  Cs3 Cs 0.16132 0.83868 0.83340 1.00000
  Ce1 Ce 0.83455 0.16545 0.66911 1.00000
  Ce2 Ce 0.16545 0.83455 0.33089 1.00000
  Te1 Te 0.33988 0.66012 0.87450 1.00000
  Te2 Te 0.68063 0.31937 0.54860 1.00000
  Te3 Te 0.66012 0.33988 0.12550 1.00000
  Te4 Te 0.01863 0.98137 0.23210 1.00000
  Te5 Te 0.98137 0.01863 0.76790 1.00000
  Te6 Te 0.31937 0.68063 0.45140 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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