Tb4PrSe5

Alexandria ALEX

Alex-ID: agm014391007 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Tb4PrSe5

Alex-ID

agm014391007

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

248.85

Å³

晶胞参数 a

17.0066

晶胞参数 b

17.0066

晶胞参数 c

17.0066

α 角

13.95

β 角

13.95

γ 角

13.95

组成

元素组成（原子分数）

组成信息

化学式

Tb4PrSe5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7926

eV/atom

校正后总能量

-58.6918

原始总能量

-58.6918

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9767

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_27_spg166

分解产物

Tb4PrSe5

计算时间

2025-01-25 04:07:59

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: agm014391007).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm014391007
data_agm014391007
_cell_length_a     17.00663
_cell_length_b     17.00663
_cell_length_c     17.00663
_cell_angle_alpha  13.95174
_cell_angle_beta   13.95174
_cell_angle_gamma  13.95174
_cell_volume       248.84911
_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 0.09834 0.09834 0.09834 1.00000
  Tb2 Tb 0.69908 0.69908 0.69908 1.00000
  Tb3 Tb 0.30092 0.30092 0.30092 1.00000
  Tb4 Tb 0.90166 0.90166 0.90166 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.60137 0.60137 0.60137 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.39863 0.39863 0.39863 1.00000
  Se4 Se 0.20305 0.20305 0.20305 1.00000
  Se5 Se 0.79695 0.79695 0.79695 1.00000

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