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TbSmSb

Alexandria ALEX

Alex-ID: agm003607697 · 空间群: Immm (#71)

基础信息

化学式
TbSmSb
Alex-ID
agm003607697
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
182.58
ų
晶胞参数 a
4.2145
Å
晶胞参数 b
7.8273
Å
晶胞参数 c
6.3305
Å
α 角
113.82
°
β 角
90.00
°
γ 角
105.62
°

组成

元素组成(原子分数)
组成信息
化学式
TbSmSb
Tb
2.00 · 33.3%
Sm
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.7388
eV/atom
校正后总能量
-31.3895
eV
原始总能量
-31.3895
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1124
eV
费米能级态密度
5.6661
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC_42_spg71

分解产物

Tb2(SmSb)3 Tb

计算时间

2022-03-15 14:25:31.296049

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: agm003607697).

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 agm003607697
data_agm003607697
_cell_length_a     4.21454
_cell_length_b     7.82729
_cell_length_c     6.33052
_cell_angle_alpha  113.82433
_cell_angle_beta   90.00000
_cell_angle_gamma  105.61792
_cell_volume       182.57840
_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 0.80932 0.61863 0.80946 1.00000
  Tb2 Tb 0.19068 0.38137 0.19054 1.00000
  Sm1 Sm 0.49990 0.99980 0.25805 1.00000
  Sm2 Sm 0.50010 0.00020 0.74195 1.00000
  Sb1 Sb 0.85448 0.70897 0.35471 1.00000
  Sb2 Sb 0.14552 0.29103 0.64529 1.00000
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