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Pr5Si2Ge5

Alexandria ALEX

Alex-ID: agm005659677 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr5Si2Ge5
Alex-ID
agm005659677
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
291.13
ų
晶胞参数 a
4.1921
Å
晶胞参数 b
7.8594
Å
晶胞参数 c
9.4071
Å
α 角
85.33
°
β 角
77.13
°
γ 角
74.53
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Si2Ge5
Pr
5.00 · 41.7%
Si
2.00 · 16.7%
Ge
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0428
eV/atom
形成能
-0.7120
eV/atom
校正后总能量
-66.3968
eV
原始总能量
-66.3968
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
6.0793
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Pr3Ge5 Pr10Si17 PrGe

计算时间

2023-06-19 07:12:04.207964

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: agm005659677).

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 agm005659677
data_agm005659677
_cell_length_a     4.19208
_cell_length_b     7.85942
_cell_length_c     9.40714
_cell_angle_alpha  85.32527
_cell_angle_beta   77.12565
_cell_angle_gamma  74.53250
_cell_volume       291.12524
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.68508 0.70327 0.92657 1.00000
  Pr3 Pr 0.36985 0.92677 0.33353 1.00000
  Pr4 Pr 0.63015 0.07323 0.66647 1.00000
  Pr5 Pr 0.31492 0.29673 0.07343 1.00000
  Si1 Si 0.38079 0.47604 0.76239 1.00000
  Si2 Si 0.61921 0.52396 0.23761 1.00000
  Ge1 Ge 0.70915 0.22930 0.35240 1.00000
  Ge2 Ge 0.94263 0.30109 0.81366 1.00000
  Ge3 Ge 0.05737 0.69891 0.18634 1.00000
  Ge4 Ge 0.29085 0.77070 0.64760 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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