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PrPu3S4

Alexandria ALEX

Alex-ID: agm017231545 · 空间群: R-3m (#166)

基础信息

化学式
PrPu3S4
Alex-ID
agm017231545
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
180.84
ų
晶胞参数 a
13.2314
Å
晶胞参数 b
13.2314
Å
晶胞参数 c
13.2314
Å
α 角
17.40
°
β 角
17.40
°
γ 角
17.40
°

组成

元素组成(原子分数)
组成信息
化学式
PrPu3S4
Pr
1.00 · 12.5%
Pu
3.00 · 37.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-2.1593
eV/atom
校正后总能量
-81.5638
eV
原始总能量
-78.9100
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
25.4650
总磁矩
16.8381
μB

其他信息

原型 ID

AB3C4_43_spg166

分解产物

Pr2Pu3S5 PuS

计算时间

2025-01-03 14:47:03

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: agm017231545).

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 agm017231545
data_agm017231545
_cell_length_a     13.23142
_cell_length_b     13.23142
_cell_length_c     13.23142
_cell_angle_alpha  17.40328
_cell_angle_beta   17.40328
_cell_angle_gamma  17.40328
_cell_volume       180.84045
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.24894 0.24894 0.24894 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.75106 0.75106 0.75106 1.00000
  S1 S 0.37799 0.37799 0.37799 1.00000
  S2 S 0.12549 0.12549 0.12549 1.00000
  S3 S 0.62201 0.62201 0.62201 1.00000
  S4 S 0.87451 0.87451 0.87451 1.00000
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