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Tb8Si3Te4Br

Alexandria ALEX

Alex-ID: agm004714404 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb8Si3Te4Br
Alex-ID
agm004714404
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
442.37
ų
晶胞参数 a
8.4805
Å
晶胞参数 b
8.6266
Å
晶胞参数 c
8.4802
Å
α 角
119.44
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8Si3Te4Br
Tb
8.00 · 50.0%
Si
3.00 · 18.8%
Te
4.00 · 25.0%
Br
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0335
eV/atom
形成能
-1.1725
eV/atom
校正后总能量
-86.3268
eV
原始总能量
-86.3268
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
4.6851
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Tb3SiTe2 Tb5Si3 Tb4SiBr6 TbSi

计算时间

2023-02-05 09:45:31.526278

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: agm004714404).

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 agm004714404
data_agm004714404
_cell_length_a     8.48052
_cell_length_b     8.62664
_cell_length_c     8.48023
_cell_angle_alpha  119.43759
_cell_angle_beta   120.00115
_cell_angle_gamma  90.00000
_cell_volume       442.37378
_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 0.24956 0.72200 0.97215 1.00000
  Tb2 Tb 0.24968 0.72219 0.49937 1.00000
  Tb3 Tb 0.26040 0.28118 0.52081 1.00000
  Tb4 Tb 0.72258 0.72200 0.97215 1.00000
  Tb5 Tb 0.27742 0.27800 0.02785 1.00000
  Tb6 Tb 0.73960 0.71882 0.47919 1.00000
  Tb7 Tb 0.75032 0.27781 0.50063 1.00000
  Tb8 Tb 0.75044 0.27800 0.02785 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
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