导航

HEAS Data Platform · 材料科学计算数据库

Tb6YTe8

Alexandria ALEX

Alex-ID: agm003700436 · 空间群: R-3 (#148)

基础信息

化学式
Tb6YTe8
Alex-ID
agm003700436
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
529.49
ų
晶胞参数 a
8.0939
Å
晶胞参数 b
8.0939
Å
晶胞参数 c
8.0939
Å
α 角
91.74
°
β 角
91.74
°
γ 角
91.74
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6YTe8
Tb
6.00 · 40.0%
Y
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3260
eV/atom
形成能
-1.0682
eV/atom
校正后总能量
-75.4140
eV
原始总能量
-75.4140
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
11.5174
总磁矩
-0.0021
μB

其他信息

原型 ID

AB6C8_72_spg148

分解产物

Tb2(YTe2)3 Tb5Te6 TbTe

计算时间

2022-04-13 15:54:58.186194

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: agm003700436).

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 agm003700436
data_agm003700436
_cell_length_a     8.09390
_cell_length_b     8.09390
_cell_length_c     8.09390
_cell_angle_alpha  91.74188
_cell_angle_beta   91.74188
_cell_angle_gamma  91.74188
_cell_volume       529.49160
_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 0.58198 0.44105 0.80693 1.00000
  Tb2 Tb 0.44105 0.80693 0.58198 1.00000
  Tb3 Tb 0.80693 0.58198 0.44105 1.00000
  Tb4 Tb 0.41802 0.55895 0.19307 1.00000
  Tb5 Tb 0.55895 0.19307 0.41802 1.00000
  Tb6 Tb 0.19307 0.41802 0.55895 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.77334 0.77334 0.77334 1.00000
  Te2 Te 0.22666 0.22666 0.22666 1.00000
  Te3 Te 0.65040 0.86854 0.25436 1.00000
  Te4 Te 0.86854 0.25436 0.65040 1.00000
  Te5 Te 0.25436 0.65040 0.86854 1.00000
  Te6 Te 0.34960 0.13146 0.74564 1.00000
  Te7 Te 0.13146 0.74564 0.34960 1.00000
  Te8 Te 0.74564 0.34960 0.13146 1.00000
获取直接链接