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Pr2Ge2HIr2

Alexandria ALEX

Alex-ID: agm004544280 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Ge2HIr2
Alex-ID
agm004544280
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
130.88
ų
晶胞参数 a
4.3174
Å
晶胞参数 b
5.8860
Å
晶胞参数 c
6.0146
Å
α 角
74.00
°
β 角
68.97
°
γ 角
68.48
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Ge2HIr2
Pr
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%
Ir
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0820
eV/atom
形成能
-0.7081
eV/atom
校正后总能量
-44.7208
eV
原始总能量
-44.7208
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
4.3349
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_50_spg2

分解产物

Pr4Ge3Ir4 Pr3(GeIr)4 PrGeHIr Pr2Ge2Ir

计算时间

2022-06-22 04:06:21.465177

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: agm004544280).

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 agm004544280
data_agm004544280
_cell_length_a     4.31741
_cell_length_b     5.88599
_cell_length_c     6.01461
_cell_angle_alpha  74.00356
_cell_angle_beta   68.96671
_cell_angle_gamma  68.48445
_cell_volume       130.88376
_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 0.55712 0.17663 0.70913 1.00000
  Pr2 Pr 0.44288 0.82337 0.29087 1.00000
  Ge1 Ge 0.16232 0.38478 0.29058 1.00000
  Ge2 Ge 0.83768 0.61522 0.70942 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.20479 0.69264 0.89777 1.00000
  Ir2 Ir 0.79521 0.30736 0.10223 1.00000
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