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Tb3Si8Pd3

Alexandria ALEX

Alex-ID: agm003375835 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Si8Pd3
Alex-ID
agm003375835
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
240.84
ų
晶胞参数 a
4.2677
Å
晶胞参数 b
7.8746
Å
晶胞参数 c
7.8746
Å
α 角
75.66
°
β 角
74.28
°
γ 角
74.28
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Si8Pd3
Tb
3.00 · 21.4%
Si
8.00 · 57.1%
Pd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.2356
eV/atom
形成能
-0.5016
eV/atom
校正后总能量
-79.8825
eV
原始总能量
-79.8825
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
7.5427
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_34_spg71

分解产物

TbSi2Pd Si

计算时间

2022-02-09 00:24:11.891756

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: agm003375835).

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 agm003375835
data_agm003375835
_cell_length_a     4.26772
_cell_length_b     7.87462
_cell_length_c     7.87462
_cell_angle_alpha  75.66429
_cell_angle_beta   74.27745
_cell_angle_gamma  74.27745
_cell_volume       240.83620
_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 0.80795 0.19205 0.19205 1.00000
  Tb3 Tb 0.19205 0.80795 0.80795 1.00000
  Si1 Si 0.63157 0.07983 0.65704 1.00000
  Si2 Si 0.36843 0.92017 0.34296 1.00000
  Si3 Si 0.63157 0.65704 0.07983 1.00000
  Si4 Si 0.36843 0.34296 0.92017 1.00000
  Si5 Si 0.83223 0.79426 0.54127 1.00000
  Si6 Si 0.16777 0.20574 0.45873 1.00000
  Si7 Si 0.83223 0.54127 0.79426 1.00000
  Si8 Si 0.16777 0.45873 0.20574 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.76844 0.23156 1.00000
  Pd3 Pd 0.00000 0.23156 0.76844 1.00000
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