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PrPu3Se4

Alexandria ALEX

Alex-ID: agm018096463 · 空间群: R-3m (#166)

基础信息

化学式
PrPu3Se4
Alex-ID
agm018096463
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
206.45
ų
晶胞参数 a
13.8449
Å
晶胞参数 b
13.8449
Å
晶胞参数 c
13.8449
Å
α 角
17.37
°
β 角
17.37
°
γ 角
17.37
°

组成

元素组成(原子分数)
组成信息
化学式
PrPu3Se4
Pr
1.00 · 12.5%
Pu
3.00 · 37.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-1.6080
eV/atom
校正后总能量
-74.6063
eV
原始总能量
-74.6063
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
28.9483
总磁矩
17.2775
μB

其他信息

原型 ID

AB3C4_64_spg160

分解产物

Pr2Pu3Se5 PuSe

计算时间

2024-11-16 21:03:15.105277

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: agm018096463).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm018096463
data_agm018096463
_cell_length_a     13.84492
_cell_length_b     13.84492
_cell_length_c     13.84492
_cell_angle_alpha  17.37207
_cell_angle_beta   17.37207
_cell_angle_gamma  17.37207
_cell_volume       206.45432
_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 0.75090 0.75090 0.75090 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.24910 0.24910 0.24910 1.00000
  Se1 Se 0.62268 0.62268 0.62268 1.00000
  Se2 Se 0.87458 0.87458 0.87458 1.00000
  Se3 Se 0.37732 0.37732 0.37732 1.00000
  Se4 Se 0.12542 0.12542 0.12542 1.00000
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