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Pr2Ge5IrRh2

Alexandria ALEX

Alex-ID: agm046652007 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pr2Ge5IrRh2
Alex-ID
agm046652007
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
376.86
ų
晶胞参数 a
8.5063
Å
晶胞参数 b
8.5063
Å
晶胞参数 c
6.0605
Å
α 角
69.02
°
β 角
110.98
°
γ 角
88.96
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Ge5IrRh2
Pr
4.00 · 20.0%
Ge
10.00 · 50.0%
Ir
2.00 · 10.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-0.7861
eV/atom
校正后总能量
-128.1597
eV
原始总能量
-128.1597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
9.2481
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Pr2Ge5Ir2Rh Pr2Ge5Rh3

计算时间

2025-03-01 04:01:28

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: agm046652007).

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 agm046652007
data_agm046652007
_cell_length_a     8.50627
_cell_length_b     8.50627
_cell_length_c     6.06051
_cell_angle_alpha  69.01611
_cell_angle_beta   110.98389
_cell_angle_gamma  88.96455
_cell_volume       376.85994
_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 0.86472 0.40087 0.23227 1.00000
  Pr2 Pr 0.40087 0.86472 0.26773 1.00000
  Pr3 Pr 0.13528 0.59913 0.76773 1.00000
  Pr4 Pr 0.59913 0.13528 0.73227 1.00000
  Ge1 Ge 0.06094 0.73840 0.16024 1.00000
  Ge2 Ge 0.73840 0.06094 0.33976 1.00000
  Ge3 Ge 0.93906 0.26160 0.83976 1.00000
  Ge4 Ge 0.26160 0.93906 0.66024 1.00000
  Ge5 Ge 0.49913 0.49913 0.25000 1.00000
  Ge6 Ge 0.50087 0.50087 0.75000 1.00000
  Ge7 Ge 0.22413 0.22413 0.25000 1.00000
  Ge8 Ge 0.77587 0.77587 0.75000 1.00000
  Ge9 Ge 0.77694 0.77694 0.25000 1.00000
  Ge10 Ge 0.22306 0.22306 0.75000 1.00000
  Ir1 Ir 0.99938 0.99938 0.25000 1.00000
  Ir2 Ir 0.00062 0.00062 0.75000 1.00000
  Rh1 Rh 0.25247 0.46654 0.39451 1.00000
  Rh2 Rh 0.46654 0.25247 0.10549 1.00000
  Rh3 Rh 0.74753 0.53346 0.60549 1.00000
  Rh4 Rh 0.53346 0.74753 0.89451 1.00000
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