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Tb4Pu3Se8

Alexandria ALEX

Alex-ID: agm050835259 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb4Pu3Se8
Alex-ID
agm050835259
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
393.65
ų
晶胞参数 a
8.2186
Å
晶胞参数 b
8.2186
Å
晶胞参数 c
8.2186
Å
α 角
60.12
°
β 角
60.12
°
γ 角
60.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Pu3Se8
Tb
4.00 · 26.7%
Pu
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
-1.7314
eV/atom
校正后总能量
-115.4214
eV
原始总能量
-115.4214
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
32.4213
总磁矩
17.3825
μB

其他信息

原型 ID

A3B4C8_160_spg166

分解产物

Tb3Se4 Tb2Pu3Se5 PuSe

计算时间

2025-01-25 04:23:22

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: agm050835259).

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 agm050835259
data_agm050835259
_cell_length_a     8.21862
_cell_length_b     8.21862
_cell_length_c     8.21862
_cell_angle_alpha  60.12486
_cell_angle_beta   60.12486
_cell_angle_gamma  60.12486
_cell_volume       393.64857
_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 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24924 0.24924 0.24924 1.00000
  Se2 Se 0.75076 0.75076 0.75076 1.00000
  Se3 Se 0.74934 0.74934 0.24732 1.00000
  Se4 Se 0.25066 0.25066 0.75268 1.00000
  Se5 Se 0.24732 0.74934 0.74934 1.00000
  Se6 Se 0.75268 0.25066 0.25066 1.00000
  Se7 Se 0.74934 0.24732 0.74934 1.00000
  Se8 Se 0.25066 0.75268 0.25066 1.00000
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