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Tb3SiTe2

Alexandria ALEX

Alex-ID: agm028465713 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3SiTe2
Alex-ID
agm028465713
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
340.69
ų
晶胞参数 a
9.6679
Å
晶胞参数 b
9.6679
Å
晶胞参数 c
8.7179
Å
α 角
76.53
°
β 角
103.47
°
γ 角
154.50
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3SiTe2
Tb
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-1.2293
eV/atom
校正后总能量
-65.9588
eV
原始总能量
-65.9588
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
2.9922
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_32_spg12

分解产物

Tb3SiTe2

计算时间

2025-02-03 05:07:04

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: agm028465713).

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 agm028465713
data_agm028465713
_cell_length_a     9.66793
_cell_length_b     9.66793
_cell_length_c     8.71792
_cell_angle_alpha  76.52722
_cell_angle_beta   103.47278
_cell_angle_gamma  154.49650
_cell_volume       340.69166
_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 0.32890 0.67110 0.88330 1.00000
  Tb2 Tb 0.67394 0.32606 0.56746 1.00000
  Tb3 Tb 0.67110 0.32890 0.11670 1.00000
  Tb4 Tb 0.01495 0.98505 0.25942 1.00000
  Tb5 Tb 0.98505 0.01495 0.74058 1.00000
  Tb6 Tb 0.32606 0.67394 0.43254 1.00000
  Si1 Si 0.83132 0.16868 0.66337 1.00000
  Si2 Si 0.16868 0.83132 0.33663 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.83920 0.16080 0.16398 1.00000
  Te3 Te 0.16080 0.83920 0.83602 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
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