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Cu8TeS6

Alexandria ALEX

Alex-ID: agm072415573 · 空间群: R-3 (#148)

基础信息

化学式
Cu8TeS6
Alex-ID
agm072415573
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
240.91
ų
晶胞参数 a
6.3130
Å
晶胞参数 b
6.3130
Å
晶胞参数 c
6.3130
Å
α 角
99.11
°
β 角
99.11
°
γ 角
99.11
°

组成

元素组成(原子分数)
组成信息
化学式
Cu8TeS6
Cu
8.00 · 53.3%
Te
1.00 · 6.7%
S
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1025
eV/atom
形成能
-0.3052
eV/atom
校正后总能量
-65.7645
eV
原始总能量
-61.7837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.8199
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Cu3S2 CuTe CuS

计算时间

2024-10-07 08:42:54.803963

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: agm072415573).

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 agm072415573
data_agm072415573
_cell_length_a     6.31302
_cell_length_b     6.31302
_cell_length_c     6.31302
_cell_angle_alpha  99.11160
_cell_angle_beta   99.11160
_cell_angle_gamma  99.11160
_cell_volume       240.91029
_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 0.69320 0.69320 0.69320 1.00000
  Cu2 Cu 0.30680 0.30680 0.30680 1.00000
  Cu3 Cu 0.09268 0.59116 0.80909 1.00000
  Cu4 Cu 0.59116 0.80909 0.09268 1.00000
  Cu5 Cu 0.80909 0.09268 0.59116 1.00000
  Cu6 Cu 0.90732 0.40884 0.19091 1.00000
  Cu7 Cu 0.40884 0.19091 0.90732 1.00000
  Cu8 Cu 0.19091 0.90732 0.40884 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.82156 0.73380 0.38303 1.00000
  S2 S 0.73380 0.38303 0.82156 1.00000
  S3 S 0.38303 0.82156 0.73380 1.00000
  S4 S 0.17844 0.26620 0.61697 1.00000
  S5 S 0.26620 0.61697 0.17844 1.00000
  S6 S 0.61697 0.17844 0.26620 1.00000
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