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Pr6InRu2

Alexandria ALEX

Alex-ID: agm005696901 · 空间群: Immm (#71)

基础信息

化学式
Pr6InRu2
Alex-ID
agm005696901
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
526.07
ų
晶胞参数 a
8.8244
Å
晶胞参数 b
8.8244
Å
晶胞参数 c
8.8244
Å
α 角
104.69
°
β 角
110.94
°
γ 角
112.90
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6InRu2
Pr
12.00 · 66.7%
In
2.00 · 11.1%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0147
eV/atom
形成能
-0.2494
eV/atom
校正后总能量
-104.5399
eV
原始总能量
-104.5399
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
14.5605
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1783_spg71

分解产物

Pr7Ru3 Pr4InRu PrRu2

计算时间

2023-07-09 07:49:35.958528

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: agm005696901).

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 agm005696901
data_agm005696901
_cell_length_a     8.82444
_cell_length_b     8.82444
_cell_length_c     8.82444
_cell_angle_alpha  104.68611
_cell_angle_beta   110.93642
_cell_angle_gamma  112.90129
_cell_volume       526.07446
_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 0.53036 0.71345 0.81692 1.00000
  Pr2 Pr 0.46964 0.28655 0.18308 1.00000
  Pr3 Pr 0.10347 0.28655 0.81692 1.00000
  Pr4 Pr 0.89653 0.71345 0.18308 1.00000
  Pr5 Pr 0.79681 0.76252 0.55933 1.00000
  Pr6 Pr 0.20319 0.23748 0.44067 1.00000
  Pr7 Pr 0.20319 0.76252 0.96571 1.00000
  Pr8 Pr 0.79681 0.23748 0.03429 1.00000
  Pr9 Pr 0.68720 0.35961 0.67241 1.00000
  Pr10 Pr 0.31280 0.64039 0.32759 1.00000
  Pr11 Pr 0.31280 0.98521 0.67241 1.00000
  Pr12 Pr 0.68720 0.01479 0.32759 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37562 0.87562 1.00000
  Ru2 Ru 0.50000 0.62438 0.12438 1.00000
  Ru3 Ru 0.67853 1.00000 0.67853 1.00000
  Ru4 Ru 0.32147 0.00000 0.32147 1.00000
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