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Pr8Ge3Se4

Alexandria ALEX

Alex-ID: agm005698417 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr8Ge3Se4
Alex-ID
agm005698417
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
442.76
ų
晶胞参数 a
8.5324
Å
晶胞参数 b
8.5652
Å
晶胞参数 c
8.5652
Å
α 角
89.99
°
β 角
119.99
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Ge3Se4
Pr
8.00 · 53.3%
Ge
3.00 · 20.0%
Se
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-1.3511
eV/atom
校正后总能量
-86.3522
eV
原始总能量
-86.3522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0314
eV
费米能级态密度
6.9024
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Pr4Ge3 Pr3GeSe2 Pr

计算时间

2023-06-29 18:10:09.265345

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: agm005698417).

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 agm005698417
data_agm005698417
_cell_length_a     8.53238
_cell_length_b     8.56520
_cell_length_c     8.56520
_cell_angle_alpha  89.98970
_cell_angle_beta   119.99279
_cell_angle_gamma  119.99279
_cell_volume       442.75551
_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 0.50431 0.25394 0.25394 1.00000
  Pr2 Pr 1.00000 0.75035 0.24965 1.00000
  Pr3 Pr 0.00967 0.25449 0.25449 1.00000
  Pr4 Pr 0.50000 0.74774 0.25226 1.00000
  Pr5 Pr 0.50000 0.25226 0.74774 1.00000
  Pr6 Pr 0.99033 0.74551 0.74551 1.00000
  Pr7 Pr 0.00000 0.24965 0.75035 1.00000
  Pr8 Pr 0.49569 0.74606 0.74606 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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