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Tb8AlBi2

Alexandria ALEX

Alex-ID: agm003533976 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb8AlBi2
Alex-ID
agm003533976
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
331.87
ų
晶胞参数 a
5.1528
Å
晶胞参数 b
6.8221
Å
晶胞参数 c
10.0176
Å
α 角
102.35
°
β 角
104.90
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8AlBi2
Tb
8.00 · 72.7%
Al
1.00 · 9.1%
Bi
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1381
eV/atom
形成能
-0.2834
eV/atom
校正后总能量
-51.6838
eV
原始总能量
-51.6838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
12.3426
总磁矩
0.7682
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Tb2Al Tb5Bi3 Tb

计算时间

2022-03-13 17:00:05.640855

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: agm003533976).

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 agm003533976
data_agm003533976
_cell_length_a     5.15281
_cell_length_b     6.82215
_cell_length_c     10.01755
_cell_angle_alpha  102.34672
_cell_angle_beta   104.90334
_cell_angle_gamma  90.00000
_cell_volume       331.86789
_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 0.41072 0.52075 0.82144 1.00000
  Tb2 Tb 0.65506 0.02630 0.31012 1.00000
  Tb3 Tb 0.78501 0.66021 0.57002 1.00000
  Tb4 Tb 0.98687 0.23097 0.97374 1.00000
  Tb5 Tb 0.21499 0.33979 0.42998 1.00000
  Tb6 Tb 0.34494 0.97370 0.68988 1.00000
  Tb7 Tb 0.58928 0.47925 0.17856 1.00000
  Tb8 Tb 0.01313 0.76903 0.02626 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.82205 0.22294 0.64409 1.00000
  Bi2 Bi 0.17795 0.77706 0.35591 1.00000
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