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P3Ru2

Alexandria ALEX

Alex-ID: agm005508192 · 空间群: Fdd2 (#43)

基础信息

化学式
P3Ru2
Alex-ID
agm005508192
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
143.95
ų
晶胞参数 a
8.3934
Å
晶胞参数 b
6.6763
Å
晶胞参数 c
5.8655
Å
α 角
83.75
°
β 角
52.25
°
γ 角
44.00
°

组成

元素组成(原子分数)
组成信息
化学式
P3Ru2
P
6.00 · 60.0%
Ru
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3824
eV/atom
形成能
-0.2072
eV/atom
校正后总能量
-71.6349
eV
原始总能量
-71.6349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
3.3626
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_557_spg43

分解产物

PRu P2Ru

计算时间

2023-03-20 12:26:02.150119

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: agm005508192).

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 agm005508192
data_agm005508192
_cell_length_a     8.39342
_cell_length_b     6.67631
_cell_length_c     5.86549
_cell_angle_alpha  83.74917
_cell_angle_beta   52.25027
_cell_angle_gamma  44.00056
_cell_volume       143.94704
_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
  P1 P 0.19233 0.19431 0.04358 1.00000
  P2 P 0.56978 0.04358 0.19431 1.00000
  P3 P 0.20642 0.68022 0.05767 1.00000
  P4 P 0.05569 0.05767 0.68022 1.00000
  P5 P 0.94428 0.55572 0.55572 1.00000
  P6 P 0.69428 0.30572 0.30572 1.00000
  Ru1 Ru 0.80103 0.02727 0.67912 1.00000
  Ru2 Ru 0.49259 0.67912 0.02727 1.00000
  Ru3 Ru 0.57088 0.75741 0.44897 1.00000
  Ru4 Ru 0.22273 0.44897 0.75741 1.00000
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