Tl3Ag6Se5

Alexandria ALEX

Alex-ID: agm005706673 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Tl3Ag6Se5

Alex-ID

agm005706673

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

680.24

Å³

晶胞参数 a

4.2950

晶胞参数 b

11.8143

晶胞参数 c

13.4059

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tl3Ag6Se5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0142

eV/atom

形成能

-0.1715

eV/atom

校正后总能量

-88.1207

原始总能量

-88.1207

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.8161

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_15_spg59

分解产物

TlAgSe2 TlAg3Se2 TlAgSe

计算时间

2023-06-30 13:37:16.850473

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: agm005706673).

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 agm005706673
data_agm005706673
_cell_length_a     4.29495
_cell_length_b     11.81433
_cell_length_c     13.40587
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.24027
_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
  Tl1 Tl 0.00000 0.25099 0.65114 1.00000
  Tl2 Tl 0.50000 0.74901 0.15114 1.00000
  Tl3 Tl 0.50000 0.74901 0.84886 1.00000
  Tl4 Tl 0.00000 0.24863 1.00000 1.00000
  Tl5 Tl 0.50000 0.75137 0.50000 1.00000
  Tl6 Tl 0.00000 0.25099 0.34886 1.00000
  Ag1 Ag 0.00000 0.00289 0.83251 1.00000
  Ag2 Ag 0.50000 0.99711 0.66749 1.00000
  Ag3 Ag 0.50000 0.37732 0.80597 1.00000
  Ag4 Ag 0.50000 0.50853 1.00000 1.00000
  Ag5 Ag 0.00000 0.49147 0.50000 1.00000
  Ag6 Ag 0.00000 0.62268 0.69403 1.00000
  Ag7 Ag 0.00000 0.62268 0.30597 1.00000
  Ag8 Ag 0.50000 0.01569 0.00000 1.00000
  Ag9 Ag 0.00000 0.00289 0.16749 1.00000
  Ag10 Ag 0.50000 0.37732 0.19403 1.00000
  Ag11 Ag 0.00000 0.98431 0.50000 1.00000
  Ag12 Ag 0.50000 0.99711 0.33251 1.00000
  Se1 Se 0.00000 0.50808 0.87035 1.00000
  Se2 Se 0.00000 0.84892 0.67303 1.00000
  Se3 Se 0.00000 0.86921 0.00000 1.00000
  Se4 Se 0.50000 0.49192 0.62965 1.00000
  Se5 Se 0.50000 0.13079 0.50000 1.00000
  Se6 Se 0.00000 0.50808 0.12965 1.00000
  Se7 Se 0.50000 0.49192 0.37035 1.00000
  Se8 Se 0.00000 0.84892 0.32697 1.00000
  Se9 Se 0.50000 0.15108 0.82697 1.00000
  Se10 Se 0.50000 0.15108 0.17303 1.00000

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