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Pr5Ge4

Alexandria ALEX

Alex-ID: agm009176331 · 空间群: Cmce (#64)

基础信息

化学式
Pr5Ge4
Alex-ID
agm009176331
元素数
2
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
500.62
ų
晶胞参数 a
8.6944
Å
晶胞参数 b
8.6944
Å
晶胞参数 c
8.0820
Å
α 角
90.00
°
β 角
90.00
°
γ 角
124.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5Ge4
Pr
10.00 · 55.6%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-0.7883
eV/atom
校正后总能量
-98.9670
eV
原始总能量
-98.9670
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
13.7951
总磁矩
0.0001
μB

其他信息

原型 ID

A4B5_577_spg8

分解产物

Pr4Ge3 PrGe

计算时间

2024-05-03 21:42:45.238659

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: agm009176331).

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 agm009176331
data_agm009176331
_cell_length_a     8.69444
_cell_length_b     8.69444
_cell_length_c     8.08197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.97344
_cell_volume       500.61696
_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 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.81657 0.53533 0.67002 1.00000
  Pr4 Pr 0.46467 0.18343 0.32998 1.00000
  Pr5 Pr 0.96467 0.68343 0.17002 1.00000
  Pr6 Pr 0.31657 0.03533 0.82998 1.00000
  Pr7 Pr 0.18343 0.46467 0.32998 1.00000
  Pr8 Pr 0.53533 0.81657 0.67002 1.00000
  Pr9 Pr 0.03533 0.31657 0.82998 1.00000
  Pr10 Pr 0.68343 0.96467 0.17002 1.00000
  Ge1 Ge 0.88162 0.88162 0.88101 1.00000
  Ge2 Ge 0.11838 0.11838 0.11899 1.00000
  Ge3 Ge 0.61838 0.61838 0.38101 1.00000
  Ge4 Ge 0.38162 0.38162 0.61899 1.00000
  Ge5 Ge 0.20356 0.79644 0.50000 1.00000
  Ge6 Ge 0.70356 0.29644 0.00000 1.00000
  Ge7 Ge 0.79644 0.20356 0.50000 1.00000
  Ge8 Ge 0.29644 0.70356 0.00000 1.00000
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