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AgTe2

Alexandria ALEX

Alex-ID: agm005455489 · 空间群: I4_1/amd (#141)

基础信息

化学式
AgTe2
Alex-ID
agm005455489
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
166.83
ų
晶胞参数 a
11.6616
Å
晶胞参数 b
11.6616
Å
晶胞参数 c
11.6616
Å
α 角
161.07
°
β 角
161.07
°
γ 角
26.90
°

组成

元素组成(原子分数)
组成信息
化学式
AgTe2
Ag
2.00 · 33.3%
Te
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2149
eV/atom
形成能
0.1884
eV/atom
校正后总能量
-17.1386
eV
原始总能量
-17.1386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
2.9624
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_3155_spg141

分解产物

Ag2Te Te

计算时间

2023-03-18 03:56:20.380055

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: agm005455489).

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 agm005455489
data_agm005455489
_cell_length_a     11.66157
_cell_length_b     11.66157
_cell_length_c     11.66157
_cell_angle_alpha  161.07033
_cell_angle_beta   161.07033
_cell_angle_gamma  26.89526
_cell_volume       166.83381
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.56769 0.56769 0.00000 1.00000
  Te2 Te 0.18231 0.68231 0.50000 1.00000
  Te3 Te 0.43231 0.43231 0.00000 1.00000
  Te4 Te 0.31769 0.81769 0.50000 1.00000
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