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TbY3Sb2

Alexandria ALEX

Alex-ID: agm003422158 · 空间群: Ibam (#72)

基础信息

化学式
TbY3Sb2
Alex-ID
agm003422158
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
385.29
ų
晶胞参数 a
7.0388
Å
晶胞参数 b
7.5843
Å
晶胞参数 c
8.8801
Å
α 角
115.28
°
β 角
113.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbY3Sb2
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2611
eV/atom
形成能
-0.5937
eV/atom
校正后总能量
-71.6568
eV
原始总能量
-71.6568
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
15.2952
总磁矩
0.0744
μB

其他信息

原型 ID

AB2C3_12_spg72

分解产物

Y5Sb3 Tb2(YSb)3 Tb

计算时间

2022-02-15 17:07:28.553128

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: agm003422158).

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 agm003422158
data_agm003422158
_cell_length_a     7.03879
_cell_length_b     7.58426
_cell_length_c     8.88015
_cell_angle_alpha  115.27950
_cell_angle_beta   113.34842
_cell_angle_gamma  90.00000
_cell_volume       385.29286
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.25000 0.00000 1.00000
  Y2 Y 0.50000 0.75000 0.00000 1.00000
  Y3 Y 0.79301 0.04301 0.58602 1.00000
  Y4 Y 0.20699 0.45699 0.41398 1.00000
  Y5 Y 0.20699 0.95699 0.41398 1.00000
  Y6 Y 0.79301 0.54301 0.58602 1.00000
  Sb1 Sb 0.52702 0.35290 0.70580 1.00000
  Sb2 Sb 0.82122 0.14710 0.29420 1.00000
  Sb3 Sb 0.17878 0.85290 0.70580 1.00000
  Sb4 Sb 0.47298 0.64710 0.29420 1.00000
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