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Tb(Zn3Pd2)2

Alexandria ALEX

Alex-ID: agm003662227 · 空间群: I-42m (#121)

基础信息

化学式
Tb(Zn3Pd2)2
Alex-ID
agm003662227
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
207.13
ų
晶胞参数 a
6.6460
Å
晶胞参数 b
6.6460
Å
晶胞参数 c
6.6460
Å
α 角
89.76
°
β 角
120.14
°
γ 角
120.14
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(Zn3Pd2)2
Tb
1.00 · 9.1%
Zn
6.00 · 54.5%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1933
eV/atom
形成能
-0.3625
eV/atom
校正后总能量
-37.0602
eV
原始总能量
-37.0602
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
3.9984
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Zn2Pd TbZn3Pd2 ZnPd

计算时间

2022-04-08 14:14:02.419958

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: agm003662227).

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 agm003662227
data_agm003662227
_cell_length_a     6.64597
_cell_length_b     6.64597
_cell_length_c     6.64597
_cell_angle_alpha  89.76178
_cell_angle_beta   120.13763
_cell_angle_gamma  120.13763
_cell_volume       207.13458
_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
  Zn1 Zn 1.00000 0.87371 0.52824 1.00000
  Zn2 Zn 1.00000 0.52824 0.87371 1.00000
  Zn3 Zn 0.65453 0.12629 0.12629 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.34547 0.47176 0.47176 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.23896 0.60745 1.00000
  Pd2 Pd 0.63151 0.39255 0.39255 1.00000
  Pd3 Pd 1.00000 0.60745 0.23896 1.00000
  Pd4 Pd 0.36849 0.76104 0.76104 1.00000
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