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Cu2TeAuI8

Alexandria ALEX

Alex-ID: agm004875782 · 空间群: C2/m (#12)

基础信息

化学式
Cu2TeAuI8
Alex-ID
agm004875782
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
521.83
ų
晶胞参数 a
8.3439
Å
晶胞参数 b
9.4030
Å
晶胞参数 c
9.3589
Å
α 角
55.25
°
β 角
63.53
°
γ 角
63.66
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2TeAuI8
Cu
2.00 · 16.7%
Te
1.00 · 8.3%
Au
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1158
eV/atom
形成能
0.0024
eV/atom
校正后总能量
-27.1113
eV
原始总能量
-27.1113
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
8.5448
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_516_spg12

分解产物

Cu3I4 AuI3 TeI4 AuI

计算时间

2022-12-21 08:47:02.776478

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: agm004875782).

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 agm004875782
data_agm004875782
_cell_length_a     8.34391
_cell_length_b     9.40298
_cell_length_c     9.35888
_cell_angle_alpha  55.25452
_cell_angle_beta   63.52705
_cell_angle_gamma  63.66080
_cell_volume       521.82772
_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 0.40391 0.14096 0.05122 1.00000
  Cu2 Cu 0.59609 0.85904 0.94878 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  I1 I 0.91254 0.53371 0.64121 1.00000
  I2 I 0.64636 0.52898 0.17829 1.00000
  I3 I 0.08746 0.46629 0.35879 1.00000
  I4 I 0.35364 0.47102 0.82171 1.00000
  I5 I 0.62277 0.99725 0.24846 1.00000
  I6 I 0.37723 0.00275 0.75154 1.00000
  I7 I 0.13151 0.99725 0.24846 1.00000
  I8 I 0.86849 0.00275 0.75154 1.00000
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