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Tb2SeS3

Alexandria ALEX

Alex-ID: agm033757077 · 空间群: C2/m (#12)

基础信息

化学式
Tb2SeS3
Alex-ID
agm033757077
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
136.86
ų
晶胞参数 a
6.8238
Å
晶胞参数 b
6.8238
Å
晶胞参数 c
5.1533
Å
α 角
88.63
°
β 角
91.37
°
γ 角
145.21
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2SeS3
Tb
2.00 · 33.3%
Se
1.00 · 16.7%
S
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0811
eV/atom
形成能
-1.9911
eV/atom
校正后总能量
-37.0843
eV
原始总能量
-35.0939
eV

电子结构

间接带隙
0.1245
eV
直接带隙
0.6024
eV
费米能级态密度
0.8196
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_493_spg1

分解产物

Tb2S3 Se

计算时间

2025-04-13 17:43:18

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: agm033757077).

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 agm033757077
data_agm033757077
_cell_length_a     6.82379
_cell_length_b     6.82379
_cell_length_c     5.15328
_cell_angle_alpha  88.62633
_cell_angle_beta   91.37367
_cell_angle_gamma  145.21418
_cell_volume       136.85516
_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
  Tb1 Tb 0.35388 0.64612 0.75756 1.00000
  Tb2 Tb 0.64612 0.35388 0.24244 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.71702 0.28298 0.74805 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.28298 0.71702 0.25195 1.00000
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