Cd3TeS2

Alexandria ALEX

Alex-ID: agm005602299 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Cd3TeS2

Alex-ID

agm005602299

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

696.71

Å³

晶胞参数 a

7.5170

晶胞参数 b

7.5170

晶胞参数 c

13.7674

α 角

100.54

β 角

100.54

γ 角

109.27

组成

元素组成（原子分数）

组成信息

化学式

Cd3TeS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0241

eV/atom

形成能

-0.7732

eV/atom

校正后总能量

-75.2266

原始总能量

-69.9189

电子结构

间接带隙

0.6996

直接带隙

0.6996

费米能级态密度

-0.1073

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_251_spg43

分解产物

CdTe CdS

计算时间

2023-08-25 03:09:06.925018

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: agm005602299).

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 agm005602299
data_agm005602299
_cell_length_a     7.51696
_cell_length_b     7.51696
_cell_length_c     13.76735
_cell_angle_alpha  100.53913
_cell_angle_beta   100.53913
_cell_angle_gamma  109.26892
_cell_volume       696.70881
_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
  Cd1 Cd 0.48009 0.39858 0.84365 1.00000
  Cd2 Cd 0.80915 0.70905 0.51678 1.00000
  Cd3 Cd 0.13292 0.06497 0.16350 1.00000
  Cd4 Cd 0.93503 0.86708 0.83650 1.00000
  Cd5 Cd 0.29095 0.19085 0.48322 1.00000
  Cd6 Cd 0.60142 0.51991 0.15635 1.00000
  Cd7 Cd 0.04237 0.44227 0.98322 1.00000
  Cd8 Cd 0.38644 0.80493 0.65635 1.00000
  Cd9 Cd 0.71941 0.15146 0.33649 1.00000
  Cd10 Cd 0.19507 0.61356 0.34365 1.00000
  Cd11 Cd 0.55773 0.95763 0.01678 1.00000
  Cd12 Cd 0.84854 0.28059 0.66351 1.00000
  Te1 Te 0.24616 0.41079 0.66039 1.00000
  Te2 Te 0.58921 0.75384 0.33961 1.00000
  Te3 Te 0.99960 0.66424 0.16039 1.00000
  Te4 Te 0.33576 0.00040 0.83961 1.00000
  S1 S 0.08073 0.24614 0.32916 1.00000
  S2 S 0.41522 0.58478 0.00000 1.00000
  S3 S 0.75386 0.91927 0.67084 1.00000
  S4 S 0.50157 0.16698 0.17084 1.00000
  S5 S 0.83302 0.49843 0.82916 1.00000
  S6 S 0.16522 0.83478 0.50000 1.00000
  S7 S 0.91526 0.08474 1.00000 1.00000
  S8 S 0.66526 0.33474 0.50000 1.00000

获取直接链接