Tl2(SiTe3)3

Alexandria ALEX

Alex-ID: agm005607682 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tl2(SiTe3)3

Alex-ID

agm005607682

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

944.48

Å³

晶胞参数 a

10.6078

晶胞参数 b

10.3437

晶胞参数 c

10.3437

α 角

115.57

β 角

101.88

γ 角

101.88

组成

元素组成（原子分数）

组成信息

化学式

Tl2(SiTe3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.2010

eV/atom

形成能

0.0882

eV/atom

校正后总能量

-96.0850

原始总能量

-96.0850

电子结构

间接带隙

0.0000

直接带隙

0.0519

费米能级态密度

16.8719

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C9_281_spg12

分解产物

SiTe2 Tl3SiTe3 Te

计算时间

2023-06-15 00:47:07.037633

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: agm005607682).

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 agm005607682
data_agm005607682
_cell_length_a     10.60781
_cell_length_b     10.34368
_cell_length_c     10.34368
_cell_angle_alpha  115.56515
_cell_angle_beta   101.87599
_cell_angle_gamma  101.87600
_cell_volume       944.47845
_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 0.19626 0.58182 0.25526 1.00000
  Tl2 Tl 0.80374 0.74474 0.41818 1.00000
  Tl3 Tl 0.80374 0.41818 0.74474 1.00000
  Tl4 Tl 0.19626 0.25526 0.58182 1.00000
  Si1 Si 0.35714 0.22375 0.22375 1.00000
  Si2 Si 0.64286 0.77625 0.77625 1.00000
  Si3 Si 0.66809 0.07793 0.31397 1.00000
  Si4 Si 0.33191 0.68603 0.92207 1.00000
  Si5 Si 0.33191 0.92207 0.68603 1.00000
  Si6 Si 0.66809 0.31397 0.07793 1.00000
  Te1 Te 0.50000 0.20548 0.79452 1.00000
  Te2 Te 0.15338 0.46773 0.90018 1.00000
  Te3 Te 0.15338 0.90018 0.46773 1.00000
  Te4 Te 0.84662 0.53227 0.09982 1.00000
  Te5 Te 0.85529 0.72382 0.72382 1.00000
  Te6 Te 0.14471 0.27618 0.27618 1.00000
  Te7 Te 0.50512 0.45210 0.21365 1.00000
  Te8 Te 0.49488 0.78635 0.54790 1.00000
  Te9 Te 0.49488 0.54790 0.78635 1.00000
  Te10 Te 0.50512 0.21365 0.45210 1.00000
  Te11 Te 0.18997 0.66890 0.66890 1.00000
  Te12 Te 0.78398 0.93393 0.09321 1.00000
  Te13 Te 0.78398 0.09321 0.93393 1.00000
  Te14 Te 0.21602 0.06607 0.90679 1.00000
  Te15 Te 0.21602 0.90679 0.06607 1.00000
  Te16 Te 0.50000 0.79452 0.20548 1.00000
  Te17 Te 0.81003 0.33110 0.33110 1.00000
  Te18 Te 0.84662 0.09982 0.53227 1.00000

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