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Cu2AgTeI8

Alexandria ALEX

Alex-ID: agm004875781 · 空间群: C2/m (#12)

基础信息

化学式
Cu2AgTeI8
Alex-ID
agm004875781
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
456.55
ų
晶胞参数 a
8.2670
Å
晶胞参数 b
8.7090
Å
晶胞参数 c
8.8176
Å
α 角
58.80
°
β 角
62.04
°
γ 角
61.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2AgTeI8
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
Te
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1324
eV/atom
形成能
-0.0124
eV/atom
校正后总能量
-26.8623
eV
原始总能量
-26.8623
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
7.5386
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_514_spg12

分解产物

TeI4 Cu3I4 I AgI

计算时间

2022-12-21 03:34:59.995444

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: agm004875781).

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 agm004875781
data_agm004875781
_cell_length_a     8.26704
_cell_length_b     8.70901
_cell_length_c     8.81761
_cell_angle_alpha  58.80464
_cell_angle_beta   62.04486
_cell_angle_gamma  61.66502
_cell_volume       456.55262
_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 0.32532 0.21461 0.13474 1.00000
  Cu2 Cu 0.67468 0.78539 0.86526 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  I1 I 0.89350 0.54881 0.66418 1.00000
  I2 I 0.67723 0.48993 0.15561 1.00000
  I3 I 0.10650 0.45119 0.33582 1.00000
  I4 I 0.32277 0.51007 0.84439 1.00000
  I5 I 0.61465 0.98312 0.26758 1.00000
  I6 I 0.38535 0.01688 0.73242 1.00000
  I7 I 0.13465 0.98312 0.26758 1.00000
  I8 I 0.86535 0.01688 0.73242 1.00000
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