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Pr2Si2OsRu

Alexandria ALEX

Alex-ID: agm045264288 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pr2Si2OsRu
Alex-ID
agm045264288
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
252.74
ų
晶胞参数 a
8.2310
Å
晶胞参数 b
8.2310
Å
晶胞参数 c
8.2310
Å
α 角
137.37
°
β 角
137.38
°
γ 角
61.86
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Si2OsRu
Pr
4.00 · 33.3%
Si
4.00 · 33.3%
Os
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6941
eV/atom
校正后总能量
-90.1499
eV
原始总能量
-90.1499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.1207
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

Pr2Si2OsRu

计算时间

2024-10-26 03:28:13.335525

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: agm045264288).

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 agm045264288
data_agm045264288
_cell_length_a     8.23097
_cell_length_b     8.23097
_cell_length_c     8.23097
_cell_angle_alpha  137.36856
_cell_angle_beta   137.38431
_cell_angle_gamma  61.85938
_cell_volume       252.73783
_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 0.16124 0.90954 0.74830 1.00000
  Pr2 Pr 0.83876 0.09046 0.25170 1.00000
  Pr3 Pr 0.33876 0.58707 0.24830 1.00000
  Pr4 Pr 0.66124 0.41293 0.75170 1.00000
  Si1 Si 0.08610 0.33585 0.24975 1.00000
  Si2 Si 0.58610 0.83635 0.25025 1.00000
  Si3 Si 0.41390 0.16365 0.74975 1.00000
  Si4 Si 0.91390 0.66415 0.75025 1.00000
  Os1 Os 0.25000 0.00000 0.25000 1.00000
  Os2 Os 0.75000 0.00000 0.75000 1.00000
  Ru1 Ru 0.25000 0.50000 0.75000 1.00000
  Ru2 Ru 0.75000 0.50000 0.25000 1.00000
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