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AgTeO4

Alexandria ALEX

Alex-ID: agm005758048 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
AgTeO4
Alex-ID
agm005758048
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
169.54
ų
晶胞参数 a
5.0433
Å
晶胞参数 b
6.1257
Å
晶胞参数 c
6.6421
Å
α 角
110.66
°
β 角
104.37
°
γ 角
106.57
°

组成

元素组成（原子分数）
组成信息
化学式
AgTeO4
Ag
2.00 · 16.7%
Te
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-1.0081
eV/atom
校正后总能量
-63.7483
eV
原始总能量
-58.1300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
4.6523
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1240_spg15

分解产物

AgTeO4

计算时间

2023-07-30 21:20:56.088446

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: agm005758048).

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 agm005758048
data_agm005758048
_cell_length_a     5.04332
_cell_length_b     6.12567
_cell_length_c     6.64207
_cell_angle_alpha  110.66230
_cell_angle_beta   104.36786
_cell_angle_gamma  106.56946
_cell_volume       169.53984
_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 0.42706 0.17706 0.85412 1.00000
  Ag2 Ag 0.57294 0.82294 0.14588 1.00000
  Te1 Te 0.17222 0.42222 0.34444 1.00000
  Te2 Te 0.82778 0.57778 0.65556 1.00000
  O1 O 0.17643 0.87318 0.89764 1.00000
  O2 O 0.72122 0.52447 0.89764 1.00000
  O3 O 0.95769 0.64861 0.41013 1.00000
  O4 O 0.04231 0.35139 0.58987 1.00000
  O5 O 0.54756 0.73848 0.58987 1.00000
  O6 O 0.27878 0.47553 0.10236 1.00000
  O7 O 0.45244 0.26152 0.41013 1.00000
  O8 O 0.82357 0.12682 0.10236 1.00000
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