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TbSbH

Alexandria ALEX

Alex-ID: agm005691004 · 空间群: Imm2 (#44)

基础信息

化学式
TbSbH
Alex-ID
agm005691004
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
125.95
ų
晶胞参数 a
4.2652
Å
晶胞参数 b
5.8435
Å
晶胞参数 c
5.8435
Å
α 角
78.90
°
β 角
68.60
°
γ 角
68.60
°

组成

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

能量与稳定性

凸包上方能量
0.1556
eV/atom
形成能
-0.6696
eV/atom
校正后总能量
-28.0064
eV
原始总能量
-28.0064
eV

电子结构

间接带隙
0.2347
eV
直接带隙
0.3293
eV
费米能级态密度
0.1285
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7708_spg44

分解产物

Tb2Sb5 TbSb TbH3

计算时间

2023-06-19 09:45:07.786302

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: agm005691004).

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 agm005691004
data_agm005691004
_cell_length_a     4.26516
_cell_length_b     5.84350
_cell_length_c     5.84350
_cell_angle_alpha  78.89599
_cell_angle_beta   68.59556
_cell_angle_gamma  68.59556
_cell_volume       125.94624
_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 0.00000 0.06998 0.93002 1.00000
  Tb2 Tb 0.50000 0.58484 0.41516 1.00000
  Sb1 Sb 0.24432 0.16461 0.34674 1.00000
  Sb2 Sb 0.75568 0.65326 0.83539 1.00000
  H1 H 0.05233 0.69404 0.20131 1.00000
  H2 H 0.94767 0.79869 0.30596 1.00000
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