导航

HEAS Data Platform · 材料科学计算数据库

Tb3Cu9Ni2

Alexandria ALEX

Alex-ID: agm005602804 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Cu9Ni2
Alex-ID
agm005602804
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
218.41
ų
晶胞参数 a
4.1521
Å
晶胞参数 b
7.7034
Å
晶胞参数 c
7.7034
Å
α 角
69.80
°
β 角
74.37
°
γ 角
74.37
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Cu9Ni2
Tb
3.00 · 21.4%
Cu
9.00 · 64.3%
Ni
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.1777
eV/atom
校正后总能量
-65.3917
eV
原始总能量
-65.3917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0352
eV
费米能级态密度
5.3160
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

Tb2Cu4Ni3 TbCu4Ni TbCu2

计算时间

2023-06-14 08:32:21.498580

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: agm005602804).

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 agm005602804
data_agm005602804
_cell_length_a     4.15215
_cell_length_b     7.70339
_cell_length_c     7.70339
_cell_angle_alpha  69.80279
_cell_angle_beta   74.36542
_cell_angle_gamma  74.36542
_cell_volume       218.40503
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.69195 0.30805 0.30805 1.00000
  Tb3 Tb 0.30805 0.69195 0.69195 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.67037 0.97381 0.68544 1.00000
  Cu3 Cu 0.32963 0.02619 0.31456 1.00000
  Cu4 Cu 0.67037 0.68544 0.97381 1.00000
  Cu5 Cu 0.32963 0.31456 0.02619 1.00000
  Cu6 Cu 0.88078 0.84214 0.39631 1.00000
  Cu7 Cu 0.11922 0.15786 0.60369 1.00000
  Cu8 Cu 0.88078 0.39631 0.84214 1.00000
  Cu9 Cu 0.11922 0.60369 0.15786 1.00000
  Ni1 Ni 0.50000 0.31026 0.68974 1.00000
  Ni2 Ni 0.50000 0.68974 0.31026 1.00000
获取直接链接