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Co2TeSe3

Alexandria ALEX

Alex-ID: agm005697788 · 空间群: C2/m (#12)

基础信息

化学式
Co2TeSe3
Alex-ID
agm005697788
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
235.72
ų
晶胞参数 a
3.5719
Å
晶胞参数 b
6.4057
Å
晶胞参数 c
10.8762
Å
α 角
86.61
°
β 角
80.55
°
γ 角
73.81
°

组成

元素组成(原子分数)
组成信息
化学式
Co2TeSe3
Co
4.00 · 33.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
-0.2509
eV/atom
校正后总能量
-58.7333
eV
原始总能量
-58.7333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
7.3170
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1453_spg12

分解产物

CoTe2 CoSe2

计算时间

2023-08-17 09:21:37.768410

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: agm005697788).

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 agm005697788
data_agm005697788
_cell_length_a     3.57192
_cell_length_b     6.40566
_cell_length_c     10.87622
_cell_angle_alpha  86.60893
_cell_angle_beta   80.54869
_cell_angle_gamma  73.81204
_cell_volume       235.71945
_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
  Co1 Co 0.24937 0.61407 0.88719 1.00000
  Co2 Co 0.75063 0.38593 0.11281 1.00000
  Co3 Co 0.75916 0.86491 0.61676 1.00000
  Co4 Co 0.24084 0.13509 0.38324 1.00000
  Te1 Te 0.88433 0.50095 0.73039 1.00000
  Te2 Te 0.11567 0.49905 0.26961 1.00000
  Se1 Se 0.15066 0.94092 0.75776 1.00000
  Se2 Se 0.84934 0.05908 0.24224 1.00000
  Se3 Se 0.37190 0.27004 0.98617 1.00000
  Se4 Se 0.62810 0.72996 0.01383 1.00000
  Se5 Se 0.63105 0.21658 0.52132 1.00000
  Se6 Se 0.36895 0.78342 0.47868 1.00000
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