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TbInSn

Alexandria ALEX

Alex-ID: agm005656963 · 空间群: Cmcm (#63)

基础信息

化学式
TbInSn
Alex-ID
agm005656963
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
162.28
ų
晶胞参数 a
5.9788
Å
晶胞参数 b
6.3653
Å
晶胞参数 c
5.2076
Å
α 角
90.00
°
β 角
125.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbInSn
Tb
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2181
eV/atom
形成能
-0.3299
eV/atom
校正后总能量
-24.7888
eV
原始总能量
-24.7888
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1188
eV
费米能级态密度
3.3282
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7752_spg40

分解产物

TbIn3 TbSn2 TbSn

计算时间

2023-06-17 16:55:31.922709

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: agm005656963).

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 agm005656963
data_agm005656963
_cell_length_a     5.97881
_cell_length_b     6.36526
_cell_length_c     5.20756
_cell_angle_alpha  90.00000
_cell_angle_beta   125.03326
_cell_angle_gamma  90.00000
_cell_volume       162.27547
_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 0.67575 0.75000 0.85150 1.00000
  Tb2 Tb 0.32425 0.25000 0.14850 1.00000
  In1 In 0.31338 0.75000 0.12676 1.00000
  In2 In 0.68662 0.25000 0.87324 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
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