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AgTeI

Alexandria ALEX

Alex-ID: agm005684492 · 空间群: C2/m (#12)

基础信息

化学式
AgTeI
Alex-ID
agm005684492
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
209.55
ų
晶胞参数 a
4.1388
Å
晶胞参数 b
4.1468
Å
晶胞参数 c
13.0323
Å
α 角
108.16
°
β 角
99.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgTeI
Ag
2.00 · 33.3%
Te
2.00 · 33.3%
I
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0943
eV/atom
形成能
-0.0776
eV/atom
校正后总能量
-15.5515
eV
原始总能量
-15.5515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
1.9019
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2054_spg63

分解产物

Te AgI

计算时间

2023-06-16 20:27:50.010141

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: agm005684492).

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 agm005684492
data_agm005684492
_cell_length_a     4.13881
_cell_length_b     4.14682
_cell_length_c     13.03226
_cell_angle_alpha  108.15586
_cell_angle_beta   99.13676
_cell_angle_gamma  90.00006
_cell_volume       209.54646
_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
  Ag1 Ag 0.38502 0.01336 0.77005 1.00000
  Ag2 Ag 0.61498 0.98664 0.22995 1.00000
  Te1 Te 0.26605 0.78123 0.53211 1.00000
  Te2 Te 0.73395 0.21877 0.46789 1.00000
  I1 I 0.08830 0.43470 0.17659 1.00000
  I2 I 0.91170 0.56530 0.82341 1.00000
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