导航

HEAS Data Platform · 材料科学计算数据库

Tb8BeBi6

Alexandria ALEX

Alex-ID: agm072914737 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tb8BeBi6
Alex-ID
agm072914737
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
467.80
ų
晶胞参数 a
8.2556
Å
晶胞参数 b
8.2556
Å
晶胞参数 c
8.2556
Å
α 角
68.31
°
β 角
68.31
°
γ 角
68.31
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8BeBi6
Tb
8.00 · 53.3%
Be
1.00 · 6.7%
Bi
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1412
eV/atom
形成能
-0.6013
eV/atom
校正后总能量
-73.0903
eV
原始总能量
-73.0903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.0331
总磁矩
-0.0002
μB

其他信息

原型 ID

AB6C8_45_spg148

分解产物

Tb5Bi3 TbBe13 TbBi

计算时间

2024-10-05 10:56:10.622732

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: agm072914737).

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 agm072914737
data_agm072914737
_cell_length_a     8.25565
_cell_length_b     8.25565
_cell_length_c     8.25565
_cell_angle_alpha  68.31164
_cell_angle_beta   68.31164
_cell_angle_gamma  68.31164
_cell_volume       467.80278
_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 0.83461 0.83461 0.83461 1.00000
  Tb2 Tb 0.16539 0.16539 0.16539 1.00000
  Tb3 Tb 0.33414 0.58404 0.82691 1.00000
  Tb4 Tb 0.82691 0.33414 0.58404 1.00000
  Tb5 Tb 0.58404 0.82691 0.33414 1.00000
  Tb6 Tb 0.66586 0.41596 0.17309 1.00000
  Tb7 Tb 0.17309 0.66586 0.41596 1.00000
  Tb8 Tb 0.41596 0.17309 0.66586 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.57893 0.19242 0.97661 1.00000
  Bi2 Bi 0.97661 0.57893 0.19242 1.00000
  Bi3 Bi 0.19242 0.97661 0.57893 1.00000
  Bi4 Bi 0.42107 0.80758 0.02339 1.00000
  Bi5 Bi 0.02339 0.42107 0.80758 1.00000
  Bi6 Bi 0.80758 0.02339 0.42107 1.00000
获取直接链接