导航

HEAS Data Platform · 材料科学计算数据库

Pr5Sb2Rh

Alexandria ALEX

Alex-ID: agm040236902 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Pr5Sb2Rh
Alex-ID
agm040236902
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
490.10
ų
晶胞参数 a
4.6459
Å
晶胞参数 b
8.2954
Å
晶胞参数 c
12.7168
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Sb2Rh
Pr
10.00 · 62.5%
Sb
4.00 · 25.0%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-0.8352
eV/atom
校正后总能量
-92.3946
eV
原始总能量
-92.3946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
14.1499
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_20_spg55

分解产物

Pr5Sb2Rh

计算时间

2024-10-02 02:09:45.548759

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: agm040236902).

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 agm040236902
data_agm040236902
_cell_length_a     4.64593
_cell_length_b     8.29544
_cell_length_c     12.71676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.10417
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.86052 0.20125 1.00000
  Pr4 Pr 0.00000 0.13948 0.79875 1.00000
  Pr5 Pr 0.00000 0.63948 0.70125 1.00000
  Pr6 Pr 0.00000 0.36052 0.29875 1.00000
  Pr7 Pr 0.50000 0.69124 0.43739 1.00000
  Pr8 Pr 0.50000 0.30876 0.56261 1.00000
  Pr9 Pr 0.50000 0.80876 0.93739 1.00000
  Pr10 Pr 0.50000 0.19124 0.06261 1.00000
  Sb1 Sb 0.50000 0.57629 0.17489 1.00000
  Sb2 Sb 0.50000 0.42371 0.82511 1.00000
  Sb3 Sb 0.50000 0.92371 0.67489 1.00000
  Sb4 Sb 0.50000 0.07629 0.32511 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
获取直接链接