Ag2Te4Se9

Alexandria ALEX

Alex-ID: agm005642002 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ag2Te4Se9

Alex-ID

agm005642002

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

863.02

Å³

晶胞参数 a

7.1535

晶胞参数 b

7.1516

晶胞参数 c

19.8666

α 角

86.92

β 角

86.94

γ 角

58.29

组成

元素组成（原子分数）

组成信息

化学式

Ag2Te4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0819

eV/atom

形成能

0.0587

eV/atom

校正后总能量

-97.6088

原始总能量

-97.6088

电子结构

间接带隙

0.3621

直接带隙

0.5123

费米能级态密度

0.7460

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_138_spg15

分解产物

TeSe2 Ag2Se

计算时间

2023-06-15 14:58:19.091998

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: agm005642002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005642002
data_agm005642002
_cell_length_a     7.15347
_cell_length_b     7.15159
_cell_length_c     19.86660
_cell_angle_alpha  86.91958
_cell_angle_beta   86.93896
_cell_angle_gamma  58.29195
_cell_volume       863.01826
_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 0.98290 0.99997 0.34624 1.00000
  Ag2 Ag 0.99993 0.01707 0.15382 1.00000
  Ag3 Ag 0.01710 0.00003 0.65376 1.00000
  Ag4 Ag 0.00007 0.98293 0.84618 1.00000
  Te1 Te 0.33153 0.31833 0.99613 1.00000
  Te2 Te 0.31825 0.33116 0.49612 1.00000
  Te3 Te 0.66847 0.68167 0.00387 1.00000
  Te4 Te 0.32487 0.36684 0.18311 1.00000
  Te5 Te 0.68175 0.66884 0.50388 1.00000
  Te6 Te 0.63297 0.67476 0.31690 1.00000
  Te7 Te 0.36703 0.32524 0.68310 1.00000
  Te8 Te 0.67513 0.63316 0.81689 1.00000
  Se1 Se 0.99822 0.29358 0.75778 1.00000
  Se2 Se 0.30990 0.69016 0.74994 1.00000
  Se3 Se 0.70672 0.00162 0.74219 1.00000
  Se4 Se 0.00178 0.70642 0.24222 1.00000
  Se5 Se 0.69010 0.30984 0.25006 1.00000
  Se6 Se 0.29328 0.99838 0.25781 1.00000
  Se7 Se 0.65660 0.96957 0.40661 1.00000
  Se8 Se 0.97937 0.33035 0.43142 1.00000
  Se9 Se 0.35292 0.68440 0.41759 1.00000
  Se10 Se 0.66955 0.02046 0.06870 1.00000
  Se11 Se 0.31549 0.64719 0.08234 1.00000
  Se12 Se 0.03063 0.34331 0.09341 1.00000
  Se13 Se 0.34340 0.03043 0.59339 1.00000
  Se14 Se 0.02063 0.66965 0.56858 1.00000
  Se15 Se 0.64708 0.31560 0.58241 1.00000
  Se16 Se 0.33045 0.97954 0.93130 1.00000
  Se17 Se 0.68451 0.35281 0.91766 1.00000
  Se18 Se 0.96937 0.65669 0.90659 1.00000

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