Cs2Tl12Te7

Alexandria ALEX

Alex-ID: agm025084986 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Cs2Tl12Te7

Alex-ID

agm025084986

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

828.28

Å³

晶胞参数 a

13.0593

晶胞参数 b

13.0593

晶胞参数 c

5.6080

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Tl12Te7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0078

eV/atom

形成能

-0.4096

eV/atom

校正后总能量

-60.7006

原始总能量

-60.7006

电子结构

间接带隙

1.0457

直接带隙

1.1295

费米能级态密度

-0.0218

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

CsTlTe Tl2Te

计算时间

2025-01-22 02:42:11

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: agm025084986).

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 agm025084986
data_agm025084986
_cell_length_a     13.05932
_cell_length_b     13.05932
_cell_length_c     5.60797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       828.27947
_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
  Cs1 Cs 0.66667 0.33333 0.16108 1.00000
  Cs2 Cs 0.33333 0.66667 0.83892 1.00000
  Tl1 Tl 0.38405 0.94970 0.21516 1.00000
  Tl2 Tl 0.56566 0.61595 0.21516 1.00000
  Tl3 Tl 0.05030 0.43434 0.21516 1.00000
  Tl4 Tl 0.61595 0.05030 0.78484 1.00000
  Tl5 Tl 0.43434 0.38405 0.78484 1.00000
  Tl6 Tl 0.94970 0.56566 0.78484 1.00000
  Tl7 Tl 0.91108 0.75249 0.21303 1.00000
  Tl8 Tl 0.84141 0.08892 0.21303 1.00000
  Tl9 Tl 0.24751 0.15859 0.21303 1.00000
  Tl10 Tl 0.08892 0.24751 0.78697 1.00000
  Tl11 Tl 0.15859 0.91108 0.78697 1.00000
  Tl12 Tl 0.75249 0.84141 0.78697 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.13312 0.71263 0.37884 1.00000
  Te3 Te 0.57951 0.86688 0.37884 1.00000
  Te4 Te 0.28737 0.42049 0.37884 1.00000
  Te5 Te 0.86688 0.28737 0.62116 1.00000
  Te6 Te 0.42049 0.13312 0.62116 1.00000
  Te7 Te 0.71263 0.57951 0.62116 1.00000

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