导航

HEAS Data Platform · 材料科学计算数据库

Co4Te5

Alexandria ALEX

Alex-ID: agm005503382 · 空间群: I4/mmm (#139)

基础信息

化学式
Co4Te5
Alex-ID
agm005503382
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
207.23
ų
晶胞参数 a
7.6610
Å
晶胞参数 b
7.6610
Å
晶胞参数 c
7.6610
Å
α 角
93.45
°
β 角
93.45
°
γ 角
151.61
°

组成

元素组成(原子分数)
组成信息
化学式
Co4Te5
Co
4.00 · 44.4%
Te
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.8456
eV/atom
形成能
0.6830
eV/atom
校正后总能量
-38.0565
eV
原始总能量
-38.0565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
10.9229
总磁矩
8.1342
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

CoTe2 Co

计算时间

2023-03-19 12:38:56.091728

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: agm005503382).

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 agm005503382
data_agm005503382
_cell_length_a     7.66099
_cell_length_b     7.66099
_cell_length_c     7.66099
_cell_angle_alpha  93.44636
_cell_angle_beta   93.44636
_cell_angle_gamma  151.61485
_cell_volume       207.22757
_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 0.60916 0.00000 0.60916 1.00000
  Co2 Co 0.39084 0.00000 0.39084 1.00000
  Co3 Co 0.00000 0.39084 0.39084 1.00000
  Co4 Co 0.00000 0.60916 0.60916 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.67451 0.32549 0.00000 1.00000
  Te3 Te 0.32549 0.67451 0.00000 1.00000
  Te4 Te 0.32549 0.32549 0.65098 1.00000
  Te5 Te 0.67451 0.67451 0.34902 1.00000
获取直接链接