导航

HEAS Data Platform · 材料科学计算数据库

Pr4InGe

Alexandria ALEX

Alex-ID: agm003754757 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Pr4InGe
Alex-ID
agm003754757
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
372.05
ų
晶胞参数 a
6.1559
Å
晶胞参数 b
9.0464
Å
晶胞参数 c
8.4159
Å
α 角
114.64
°
β 角
100.87
°
γ 角
109.24
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4InGe
Pr
8.00 · 66.7%
In
2.00 · 16.7%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-0.4179
eV/atom
校正后总能量
-58.0601
eV
原始总能量
-58.0601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
15.4445
总磁矩
0.0040
μB

其他信息

原型 ID

ABC4_1422_spg15

分解产物

Pr12In7Ge Pr3In Pr4Ge3

计算时间

2022-04-18 13:14:24.720677

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: agm003754757).

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 agm003754757
data_agm003754757
_cell_length_a     6.15592
_cell_length_b     9.04643
_cell_length_c     8.41592
_cell_angle_alpha  114.64140
_cell_angle_beta   100.87214
_cell_angle_gamma  109.24069
_cell_volume       372.04646
_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 0.06885 0.21455 0.84251 1.00000
  Pr2 Pr 0.77381 0.70565 0.63776 1.00000
  Pr3 Pr 0.27366 0.62796 0.84251 1.00000
  Pr4 Pr 0.36395 0.93212 0.63776 1.00000
  Pr5 Pr 0.63605 0.06788 0.36224 1.00000
  Pr6 Pr 0.72634 0.37204 0.15749 1.00000
  Pr7 Pr 0.22619 0.29435 0.36224 1.00000
  Pr8 Pr 0.93115 0.78545 0.15749 1.00000
  In1 In 0.37079 0.62079 0.24158 1.00000
  In2 In 0.62921 0.37921 0.75842 1.00000
  Ge1 Ge 0.25164 0.00164 0.00328 1.00000
  Ge2 Ge 0.74836 0.99836 0.99672 1.00000
获取直接链接