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Tb3SbSe2

Alexandria ALEX

Alex-ID: agm017348318 · 空间群: C2/c (#15)

基础信息

化学式
Tb3SbSe2
Alex-ID
agm017348318
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
315.44
ų
晶胞参数 a
7.2627
Å
晶胞参数 b
7.2627
Å
晶胞参数 c
7.3152
Å
α 角
80.47
°
β 角
99.53
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3SbSe2
Tb
6.00 · 50.0%
Sb
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-1.5619
eV/atom
校正后总能量
-68.7442
eV
原始总能量
-68.7442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
5.7299
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Tb3Sb2Se TbSe

计算时间

2025-04-15 09:20:48

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: agm017348318).

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 agm017348318
data_agm017348318
_cell_length_a     7.26272
_cell_length_b     7.26272
_cell_length_c     7.31518
_cell_angle_alpha  80.47444
_cell_angle_beta   99.52556
_cell_angle_gamma  60.02933
_cell_volume       315.43699
_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 0.14779 0.67602 0.99684 1.00000
  Tb2 Tb 0.32398 0.85221 0.49684 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.85221 0.32398 0.00316 1.00000
  Tb5 Tb 0.00000 0.50000 0.50000 1.00000
  Tb6 Tb 0.67602 0.14779 0.50316 1.00000
  Sb1 Sb 0.57956 0.57956 0.25000 1.00000
  Sb2 Sb 0.42044 0.42044 0.75000 1.00000
  Se1 Se 0.91631 0.91631 0.25000 1.00000
  Se2 Se 0.25407 0.25407 0.25000 1.00000
  Se3 Se 0.08369 0.08369 0.75000 1.00000
  Se4 Se 0.74593 0.74593 0.75000 1.00000
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