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Tb3Zn2Pd

Alexandria ALEX

Alex-ID: agm033178236 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3Zn2Pd
Alex-ID
agm033178236
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
271.08
ų
晶胞参数 a
5.0374
Å
晶胞参数 b
8.0069
Å
晶胞参数 c
7.9261
Å
α 角
66.20
°
β 角
71.55
°
γ 角
71.77
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Zn2Pd
Tb
6.00 · 50.0%
Zn
4.00 · 33.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-0.5265
eV/atom
校正后总能量
-49.6110
eV
原始总能量
-49.6110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
7.5762
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5189_spg2

分解产物

Tb3Zn2Pd

计算时间

2025-03-09 10:01:42

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: agm033178236).

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 agm033178236
data_agm033178236
_cell_length_a     5.03738
_cell_length_b     8.00691
_cell_length_c     7.92612
_cell_angle_alpha  66.20061
_cell_angle_beta   71.54890
_cell_angle_gamma  71.76580
_cell_volume       271.08020
_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 0.91247 0.42058 0.75479 1.00000
  Tb2 Tb 0.74982 0.25818 0.24103 1.00000
  Tb3 Tb 0.08753 0.57942 0.24521 1.00000
  Tb4 Tb 0.41521 0.91715 0.25267 1.00000
  Tb5 Tb 0.58479 0.08285 0.74733 1.00000
  Tb6 Tb 0.25018 0.74182 0.75897 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.16394 0.16592 0.50566 1.00000
  Zn4 Zn 0.83606 0.83408 0.49434 1.00000
  Pd1 Pd 0.65600 0.68800 0.00157 1.00000
  Pd2 Pd 0.34400 0.31200 0.99843 1.00000
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