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Tb8Si3Te4H

Alexandria ALEX

Alex-ID: agm004716784 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb8Si3Te4H
Alex-ID
agm004716784
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
428.59
ų
晶胞参数 a
8.3770
Å
晶胞参数 b
8.5509
Å
晶胞参数 c
8.3778
Å
α 角
119.33
°
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
Tb8Si3Te4H
Tb
8.00 · 50.0%
Si
3.00 · 18.8%
Te
4.00 · 25.0%
H
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.1000
eV/atom
形成能
-1.0145
eV/atom
校正后总能量
-85.3657
eV
原始总能量
-85.3657
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
6.1597
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Tb10Si6H TbH2 Tb3SiTe2 TbSi

计算时间

2023-02-04 03:28:26.517197

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: agm004716784).

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 agm004716784
data_agm004716784
_cell_length_a     8.37703
_cell_length_b     8.55091
_cell_length_c     8.37782
_cell_angle_alpha  119.33287
_cell_angle_beta   119.99686
_cell_angle_gamma  90.00000
_cell_volume       428.59309
_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 0.24392 0.72058 0.97665 1.00000
  Tb2 Tb 0.24409 0.72076 0.48819 1.00000
  Tb3 Tb 0.26013 0.28038 0.52026 1.00000
  Tb4 Tb 0.73273 0.72058 0.97665 1.00000
  Tb5 Tb 0.26727 0.27942 0.02335 1.00000
  Tb6 Tb 0.73987 0.71962 0.47974 1.00000
  Tb7 Tb 0.75591 0.27924 0.51181 1.00000
  Tb8 Tb 0.75608 0.27942 0.02335 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
  H1 H 0.00000 0.50000 0.00000 1.00000
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