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Tb3Si3B8

Alexandria ALEX

Alex-ID: agm003375813 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Si3B8
Alex-ID
agm003375813
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
175.36
ų
晶胞参数 a
3.1604
Å
晶胞参数 b
7.9207
Å
晶胞参数 c
7.9207
Å
α 角
65.56
°
β 角
78.49
°
γ 角
78.49
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Si3B8
Tb
3.00 · 21.4%
Si
3.00 · 21.4%
B
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.5280
eV/atom
形成能
-0.0316
eV/atom
校正后总能量
-84.0280
eV
原始总能量
-84.0280
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
5.3616
总磁矩
0.0002
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Tb10Si17 TbB4 Si

计算时间

2022-02-08 23:29:45.137624

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: agm003375813).

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 agm003375813
data_agm003375813
_cell_length_a     3.16037
_cell_length_b     7.92072
_cell_length_c     7.92072
_cell_angle_alpha  65.56315
_cell_angle_beta   78.49227
_cell_angle_gamma  78.49227
_cell_volume       175.35726
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.78397 0.21603 0.21603 1.00000
  Tb3 Tb 0.21603 0.78397 0.78397 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.78574 0.21426 1.00000
  Si3 Si 0.00000 0.21426 0.78574 1.00000
  B1 B 0.63783 0.11901 0.60533 1.00000
  B2 B 0.36217 0.88099 0.39467 1.00000
  B3 B 0.63783 0.60533 0.11901 1.00000
  B4 B 0.36217 0.39467 0.88099 1.00000
  B5 B 0.85748 0.82120 0.46384 1.00000
  B6 B 0.14252 0.17880 0.53616 1.00000
  B7 B 0.85748 0.46384 0.82120 1.00000
  B8 B 0.14252 0.53616 0.17880 1.00000
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