导航

HEAS Data Platform · 材料科学计算数据库

Tb2Fe2Ge

Alexandria ALEX

Alex-ID: agm002336622 · 空间群: C2/c (#15)

基础信息

化学式
Tb2Fe2Ge
Alex-ID
agm002336622
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
186.54
ų
晶胞参数 a
5.3475
Å
晶胞参数 b
5.3475
Å
晶胞参数 c
7.6021
Å
α 角
78.59
°
β 角
78.59
°
γ 角
61.87
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Fe2Ge
Ge
2.00 · 20.0%
Tb
4.00 · 40.0%
Fe
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1728
eV/atom
形成能
-0.2647
eV/atom
校正后总能量
-64.2617
eV
原始总能量
-64.2617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
10.8641
总磁矩
4.1102
μB

其他信息

原型 ID

AB2C2_18_spg15

分解产物

TbFe3 Tb5Ge3 Fe

计算时间

2019-02-11 18:13:04

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: agm002336622).

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 agm002336622
data_agm002336622
_cell_length_a     5.34748
_cell_length_b     5.34748
_cell_length_c     7.60207
_cell_angle_alpha  78.59270
_cell_angle_beta   78.59298
_cell_angle_gamma  61.86864
_cell_volume       186.53985
_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
  Ge1 Ge 0.62622 0.37378 0.75001 1.00000
  Ge2 Ge 0.37378 0.62623 0.25000 1.00000
  Tb1 Tb 0.71216 0.98990 0.14822 1.00000
  Tb2 Tb 0.01010 0.28784 0.35179 1.00000
  Tb3 Tb 0.28784 0.01009 0.85178 1.00000
  Tb4 Tb 0.98990 0.71216 0.64822 1.00000
  Fe1 Fe 0.78620 0.49642 0.99540 1.00000
  Fe2 Fe 0.50357 0.21381 0.50459 1.00000
  Fe3 Fe 0.21381 0.50357 0.00460 1.00000
  Fe4 Fe 0.49642 0.78619 0.49540 1.00000
获取直接链接