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Pm2Si4Ru5

Alexandria ALEX

Alex-ID: agm003365366 · 空间群: Fmmm (#69)

基础信息

化学式
Pm2Si4Ru5
Alex-ID
agm003365366
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
190.56
ų
晶胞参数 a
5.8637
Å
晶胞参数 b
5.8436
Å
晶胞参数 c
7.0659
Å
α 角
77.98
°
β 角
65.49
°
γ 角
59.89
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Si4Ru5
Pm
2.00 · 18.2%
Si
4.00 · 36.4%
Ru
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0700
eV/atom
形成能
-0.7467
eV/atom
校正后总能量
-85.7866
eV
原始总能量
-85.7866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0241
eV
费米能级态密度
3.8113
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

Pm(SiRu)2 Ru

计算时间

2022-02-05 15:18:45.724395

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: agm003365366).

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 agm003365366
data_agm003365366
_cell_length_a     5.86371
_cell_length_b     5.84358
_cell_length_c     7.06594
_cell_angle_alpha  77.98436
_cell_angle_beta   65.48523
_cell_angle_gamma  59.88597
_cell_volume       190.55630
_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
  Pm1 Pm 0.86924 1.00000 0.26152 1.00000
  Pm2 Pm 0.13076 0.00000 0.73848 1.00000
  Si1 Si 0.48289 0.30175 0.73247 1.00000
  Si2 Si 0.51711 0.69825 0.26753 1.00000
  Si3 Si 0.21536 0.30175 0.26753 1.00000
  Si4 Si 0.78464 0.69825 0.73247 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.25000 0.50000 0.50000 1.00000
  Ru5 Ru 0.75000 0.50000 0.50000 1.00000
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