导航

HEAS Data Platform · 材料科学计算数据库

Tb4Ge2Pd

Alexandria ALEX

Alex-ID: agm012148486 · 空间群: C2/m (#12)

基础信息

化学式
Tb4Ge2Pd
Alex-ID
agm012148486
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
174.81
ų
晶胞参数 a
5.8912
Å
晶胞参数 b
5.8912
Å
晶胞参数 c
8.5015
Å
α 角
61.10
°
β 角
61.10
°
γ 角
43.97
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Ge2Pd
Tb
4.00 · 57.1%
Ge
2.00 · 28.6%
Pd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1482
eV/atom
形成能
-0.7003
eV/atom
校正后总能量
-37.8593
eV
原始总能量
-37.8592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0593
eV
费米能级态密度
5.3856
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_4681_spg2

分解产物

Tb4Ge3 Tb5Ge3 TbPd

计算时间

2024-06-24 11:49:44.442038

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: agm012148486).

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 agm012148486
data_agm012148486
_cell_length_a     5.89117
_cell_length_b     5.89117
_cell_length_c     8.50149
_cell_angle_alpha  61.09542
_cell_angle_beta   61.09542
_cell_angle_gamma  43.96656
_cell_volume       174.80798
_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 0.91587 0.91587 0.87383 1.00000
  Tb2 Tb 0.08413 0.08413 0.12617 1.00000
  Tb3 Tb 0.69232 0.69232 0.40795 1.00000
  Tb4 Tb 0.30768 0.30768 0.59205 1.00000
  Ge1 Ge 0.63522 0.63522 0.85215 1.00000
  Ge2 Ge 0.36478 0.36478 0.14785 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
获取直接链接