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Ce(TeSe3)2

Alexandria ALEX

Alex-ID: agm097893751 · 空间群: P1 (#1)

基础信息

化学式
Ce(TeSe3)2
Alex-ID
agm097893751
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
296.21
ų
晶胞参数 a
5.5336
Å
晶胞参数 b
6.0983
Å
晶胞参数 c
9.8956
Å
α 角
97.38
°
β 角
65.99
°
γ 角
82.45
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(TeSe3)2
Ce
1.00 · 11.1%
Te
2.00 · 22.2%
Se
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
-0.4473
eV/atom
校正后总能量
-37.1863
eV
原始总能量
-37.1863
eV

电子结构

间接带隙
0.2808
eV
直接带隙
0.3822
eV
费米能级态密度
-0.1899
总磁矩
0.1462
μB

其他信息

原型 ID

AB2C6_52_spg2

分解产物

TeSe TeSe2 Ce2Se5

计算时间

2025-04-08 14:31:14

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: agm097893751).

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 agm097893751
data_agm097893751
_cell_length_a     5.53360
_cell_length_b     6.09831
_cell_length_c     9.89556
_cell_angle_alpha  97.38053
_cell_angle_beta   65.98677
_cell_angle_gamma  82.44501
_cell_volume       296.21461
_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
  Ce1 Ce 0.39082 0.57130 0.27674 1.00000
  Te1 Te 0.85637 0.83226 0.01744 1.00000
  Te2 Te 0.19025 0.96229 0.58602 1.00000
  Se1 Se 0.72574 0.45051 0.95278 1.00000
  Se2 Se 0.35166 0.51812 0.58533 1.00000
  Se3 Se 0.87153 0.69304 0.27999 1.00000
  Se4 Se 0.99638 0.40650 0.53383 1.00000
  Se5 Se 0.39909 0.07368 0.21855 1.00000
  Se6 Se 0.71817 0.99229 0.79932 1.00000
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