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TaSbS2

Alexandria ALEX

Alex-ID: agm005803482 · 空间群: C2 (#5)

基础信息

化学式
TaSbS2
Alex-ID
agm005803482
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
173.60
ų
晶胞参数 a
3.3102
Å
晶胞参数 b
6.0056
Å
晶胞参数 c
8.9355
Å
α 角
83.42
°
β 角
79.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaSbS2
Ta
2.00 · 25.0%
Sb
2.00 · 25.0%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1122
eV/atom
形成能
-1.0094
eV/atom
校正后总能量
-56.5352
eV
原始总能量
-53.8814
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0335
eV
费米能级态密度
2.3540
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1139_spg15

分解产物

Sb TaS2

计算时间

2023-07-13 15:12:29.906375

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: agm005803482).

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 agm005803482
data_agm005803482
_cell_length_a     3.31022
_cell_length_b     6.00565
_cell_length_c     8.93553
_cell_angle_alpha  83.42494
_cell_angle_beta   79.72415
_cell_angle_gamma  90.00184
_cell_volume       173.60132
_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 0.04409 0.13149 0.30239 1.00000
  Ta2 Ta 0.54434 0.70984 0.30246 1.00000
  Sb1 Sb 0.16132 0.92043 0.80237 1.00000
  Sb2 Sb 0.87352 0.42149 0.79836 1.00000
  S1 S 0.62508 0.36995 0.14076 1.00000
  S2 S 0.96940 0.47157 0.46449 1.00000
  S3 S 0.44889 0.97510 0.49293 1.00000
  S4 S 0.13290 0.86632 0.11199 1.00000
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