导航

HEAS Data Platform · 材料科学计算数据库

Tb2NdCu

Alexandria ALEX

Alex-ID: agm005759246 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Tb2NdCu
Alex-ID
agm005759246
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
448.02
ų
晶胞参数 a
6.5284
Å
晶胞参数 b
6.8843
Å
晶胞参数 c
9.9684
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2NdCu
Tb
8.00 · 50.0%
Nd
4.00 · 25.0%
Cu
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.0655
eV/atom
校正后总能量
-73.8360
eV
原始总能量
-73.8360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0207
eV
费米能级态密度
19.6127
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Tb5Nd3 Nd TbCu

计算时间

2023-07-11 23:59:03.479287

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: agm005759246).

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 agm005759246
data_agm005759246
_cell_length_a     6.52842
_cell_length_b     6.88431
_cell_length_c     9.96844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.01833
_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 0.17735 0.68423 0.05804 1.00000
  Tb2 Tb 0.32265 0.18423 0.44196 1.00000
  Tb3 Tb 0.82265 0.31577 0.55804 1.00000
  Tb4 Tb 0.67735 0.81577 0.94196 1.00000
  Tb5 Tb 0.82265 0.31577 0.94196 1.00000
  Tb6 Tb 0.67735 0.81577 0.55804 1.00000
  Tb7 Tb 0.17735 0.68423 0.44196 1.00000
  Tb8 Tb 0.32265 0.18423 0.05804 1.00000
  Nd1 Nd 0.63728 0.51152 0.25000 1.00000
  Nd2 Nd 0.86272 0.01152 0.25000 1.00000
  Nd3 Nd 0.36272 0.48848 0.75000 1.00000
  Nd4 Nd 0.13728 0.98848 0.75000 1.00000
  Cu1 Cu 0.07272 0.39427 0.25000 1.00000
  Cu2 Cu 0.42728 0.89427 0.25000 1.00000
  Cu3 Cu 0.92728 0.60573 0.75000 1.00000
  Cu4 Cu 0.57272 0.10573 0.75000 1.00000
获取直接链接