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Ta3(TeS2)2

Alexandria ALEX

Alex-ID: agm005666129 · 空间群: P3m1 (#156)

基础信息

化学式
Ta3(TeS2)2
Alex-ID
agm005666129
元素数
3
位点数
9
空间群
P3m1 (#156)
晶系
trigonal
体积
218.18
ų
晶胞参数 a
3.4025
Å
晶胞参数 b
3.4025
Å
晶胞参数 c
21.7608
Å
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
Ta3(TeS2)2
Ta
3.00 · 33.3%
Te
2.00 · 22.2%
S
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0848
eV/atom
形成能
-1.0625
eV/atom
校正后总能量
-67.9135
eV
原始总能量
-65.2596
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
10.0102
总磁矩
0.5905
μB

其他信息

原型 ID

A2B3C4_803_spg187

分解产物

Ta5S8 TaTe4

计算时间

2023-06-29 02:28:54.850342

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: agm005666129).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005666129
data_agm005666129
_cell_length_a     3.40253
_cell_length_b     3.40253
_cell_length_c     21.76084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       218.17757
_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
  Ta1 Ta 0.00000 0.00000 0.97678 1.00000
  Ta2 Ta 1.00000 0.00000 0.33273 1.00000
  Ta3 Ta 0.66667 0.33333 0.64957 1.00000
  Te1 Te 0.66667 0.33333 0.06871 1.00000
  Te2 Te 0.66667 0.33333 0.88470 1.00000
  S1 S 1.00000 0.00000 0.57882 1.00000
  S2 S 0.66667 0.33333 0.40354 1.00000
  S3 S 0.66667 0.33333 0.26156 1.00000
  S4 S 0.00000 0.00000 0.72075 1.00000
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