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Cu2Ag3Te4

Alexandria ALEX

Alex-ID: agm005673379 · 空间群: C2/c (#15)

基础信息

化学式
Cu2Ag3Te4
Alex-ID
agm005673379
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
430.70
ų
晶胞参数 a
6.8859
Å
晶胞参数 b
7.9317
Å
晶胞参数 c
7.9317
Å
α 角
86.53
°
β 角
86.29
°
γ 角
86.29
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2Ag3Te4
Cu
4.00 · 22.2%
Ag
6.00 · 33.3%
Te
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0946
eV/atom
形成能
0.0499
eV/atom
校正后总能量
-57.9825
eV
原始总能量
-57.9825
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
10.5634
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_304_spg15

分解产物

Ag2Te Te CuTe

计算时间

2023-06-27 00:00:45.172094

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: agm005673379).

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 agm005673379
data_agm005673379
_cell_length_a     6.88593
_cell_length_b     7.93172
_cell_length_c     7.93172
_cell_angle_alpha  86.52611
_cell_angle_beta   86.29026
_cell_angle_gamma  86.29030
_cell_volume       430.70232
_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 0.42225 0.81107 0.52877 1.00000
  Cu2 Cu 0.07776 0.47123 0.18893 1.00000
  Cu3 Cu 0.57775 0.18893 0.47123 1.00000
  Cu4 Cu 0.92224 0.52877 0.81107 1.00000
  Ag1 Ag 0.85592 0.03173 0.73971 1.00000
  Ag2 Ag 0.64408 0.26029 0.96827 1.00000
  Ag3 Ag 0.14408 0.96827 0.26029 1.00000
  Ag4 Ag 0.35592 0.73971 0.03173 1.00000
  Ag5 Ag 0.25000 0.37702 0.62298 1.00000
  Ag6 Ag 0.75000 0.62298 0.37702 1.00000
  Te1 Te 0.44264 0.04837 0.75409 1.00000
  Te2 Te 0.05736 0.24591 0.95163 1.00000
  Te3 Te 0.55736 0.95163 0.24591 1.00000
  Te4 Te 0.94264 0.75409 0.04837 1.00000
  Te5 Te 0.04531 0.75460 0.57723 1.00000
  Te6 Te 0.45469 0.42277 0.24540 1.00000
  Te7 Te 0.95469 0.24540 0.42277 1.00000
  Te8 Te 0.54531 0.57723 0.75460 1.00000
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