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PrSmGe

Alexandria ALEX

Alex-ID: agm005646248 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
PrSmGe
Alex-ID
agm005646248
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
171.34
ų
晶胞参数 a
4.5389
Å
晶胞参数 b
4.5393
Å
晶胞参数 c
8.9136
Å
α 角
104.74
°
β 角
104.74
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrSmGe
Pr
2.00 · 33.3%
Sm
2.00 · 33.3%
Ge
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-0.6060
eV/atom
校正后总能量
-31.8857
eV
原始总能量
-31.8857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
6.0565
总磁矩
0.3699
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

Pr4Ge3 Sm5Ge3 Pr

计算时间

2023-06-19 09:20:15.336229

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: agm005646248).

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 agm005646248
data_agm005646248
_cell_length_a     4.53890
_cell_length_b     4.53925
_cell_length_c     8.91359
_cell_angle_alpha  104.74361
_cell_angle_beta   104.74232
_cell_angle_gamma  90.00333
_cell_volume       171.34219
_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 0.31884 0.31884 0.13767 1.00000
  Pr2 Pr 0.68116 0.68116 0.86233 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.86748 0.86748 0.23517 1.00000
  Ge2 Ge 0.13252 0.13252 0.76483 1.00000
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