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Pr8PRu3Cl4

Alexandria ALEX

Alex-ID: agm004717455 · 空间群: R-3m (#166)

基础信息

化学式
Pr8PRu3Cl4
Alex-ID
agm004717455
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
448.37
ų
晶胞参数 a
8.2976
Å
晶胞参数 b
8.9179
Å
晶胞参数 c
8.2976
Å
α 角
117.75
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr8PRu3Cl4
Pr
8.00 · 50.0%
P
1.00 · 6.3%
Ru
3.00 · 18.8%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0702
eV/atom
形成能
-1.1716
eV/atom
校正后总能量
-95.2701
eV
原始总能量
-95.2701
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
9.2927
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

PrRu2 Pr3RuCl3 Pr2PCl2 Pr7Ru3

计算时间

2023-02-05 04:30:54.964921

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: agm004717455).

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 agm004717455
data_agm004717455
_cell_length_a     8.29756
_cell_length_b     8.91795
_cell_length_c     8.29764
_cell_angle_alpha  117.74682
_cell_angle_beta   119.99970
_cell_angle_gamma  90.00000
_cell_volume       448.37025
_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 0.23901 0.70269 0.96388 1.00000
  Pr2 Pr 0.23900 0.70269 0.47800 1.00000
  Pr3 Pr 0.26165 0.28524 0.52331 1.00000
  Pr4 Pr 0.72487 0.70269 0.96388 1.00000
  Pr5 Pr 0.27513 0.29731 0.03612 1.00000
  Pr6 Pr 0.73835 0.71476 0.47669 1.00000
  Pr7 Pr 0.76100 0.29731 0.52200 1.00000
  Pr8 Pr 0.76099 0.29731 0.03612 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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