导航

HEAS Data Platform · 材料科学计算数据库

Tb2Zn5PdRu2

Alexandria ALEX

Alex-ID: agm005134685 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Tb2Zn5PdRu2
Alex-ID
agm005134685
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
350.73
ų
晶胞参数 a
3.5329
Å
晶胞参数 b
9.9637
Å
晶胞参数 c
9.9637
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
Tb2Zn5PdRu2
Tb
4.00 · 20.0%
Zn
10.00 · 50.0%
Pd
2.00 · 10.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1197
eV/atom
形成能
-0.2724
eV/atom
校正后总能量
-84.2485
eV
原始总能量
-84.2485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
12.8918
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

TbZnPd TbZn4Ru Ru

计算时间

2022-07-15 06:47:43.633654

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: agm005134685).

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 agm005134685
data_agm005134685
_cell_length_a     3.53287
_cell_length_b     9.96370
_cell_length_c     9.96370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.72670
_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 0.67715 0.17715 1.00000
  Tb2 Tb 0.00000 0.32285 0.82285 1.00000
  Tb3 Tb 0.00000 0.17715 0.32285 1.00000
  Tb4 Tb 0.00000 0.82285 0.67715 1.00000
  Zn1 Zn 0.50000 0.19081 0.05434 1.00000
  Zn2 Zn 0.50000 0.80919 0.94566 1.00000
  Zn3 Zn 0.50000 0.05434 0.80919 1.00000
  Zn4 Zn 0.50000 0.69081 0.44566 1.00000
  Zn5 Zn 0.50000 0.94566 0.19081 1.00000
  Zn6 Zn 0.50000 0.30919 0.55434 1.00000
  Zn7 Zn 0.50000 0.55434 0.69081 1.00000
  Zn8 Zn 0.50000 0.44566 0.30919 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.13136 0.63136 1.00000
  Ru2 Ru 0.00000 0.86864 0.36864 1.00000
  Ru3 Ru 0.00000 0.63136 0.86864 1.00000
  Ru4 Ru 0.00000 0.36864 0.13136 1.00000
获取直接链接