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Pr2Ge4Ir5

Alexandria ALEX

Alex-ID: agm003365232 · 空间群: Fmmm (#69)

基础信息

化学式
Pr2Ge4Ir5
Alex-ID
agm003365232
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
209.12
ų
晶胞参数 a
5.7034
Å
晶胞参数 b
5.6807
Å
晶胞参数 c
7.9893
Å
α 角
79.68
°
β 角
69.09
°
γ 角
59.87
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Ge4Ir5
Pr
2.00 · 18.2%
Ge
4.00 · 36.4%
Ir
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0864
eV/atom
形成能
-0.6242
eV/atom
校正后总能量
-79.2089
eV
原始总能量
-79.2089
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.2229
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

PrGeIr2 Pr4Ge9Ir13 Pr(GeIr)2

计算时间

2022-02-05 04:10:46.896002

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: agm003365232).

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 agm003365232
data_agm003365232
_cell_length_a     5.70336
_cell_length_b     5.68072
_cell_length_c     7.98925
_cell_angle_alpha  79.67795
_cell_angle_beta   69.08765
_cell_angle_gamma  59.86810
_cell_volume       209.12121
_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 0.87449 1.00000 0.25103 1.00000
  Pr2 Pr 0.12551 0.00000 0.74897 1.00000
  Ge1 Ge 0.47107 0.31742 0.74044 1.00000
  Ge2 Ge 0.52893 0.68258 0.25956 1.00000
  Ge3 Ge 0.21151 0.31742 0.25956 1.00000
  Ge4 Ge 0.78849 0.68258 0.74044 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.25000 0.50000 0.50000 1.00000
  Ir5 Ir 0.75000 0.50000 0.50000 1.00000
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