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Pr2Fe6Ag2Ge3

Alexandria ALEX

Alex-ID: agm009174869 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式
Pr2Fe6Ag2Ge3
Alex-ID
agm009174869
元素数
4
位点数
13
空间群
I4mm (#107)
晶系
tetragonal
体积
231.50
ų
晶胞参数 a
15.5692
Å
晶胞参数 b
15.5692
Å
晶胞参数 c
15.5692
Å
α 角
165.66
°
β 角
165.66
°
γ 角
20.33
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Fe6Ag2Ge3
Pr
2.00 · 15.4%
Fe
6.00 · 46.2%
Ag
2.00 · 15.4%
Ge
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.3861
eV/atom
形成能
0.0502
eV/atom
校正后总能量
-79.2462
eV
原始总能量
-79.2462
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
13.3506
总磁矩
2.6977
μB

其他信息

原型 ID

A2B2C3D6_7_spg107

分解产物

Pr(Fe2Ge)2 PrAgGe Ag Fe

计算时间

2024-06-05 00:56:01.647780

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: agm009174869).

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 agm009174869
data_agm009174869
_cell_length_a     15.56924
_cell_length_b     15.56924
_cell_length_c     15.56924
_cell_angle_alpha  165.65946
_cell_angle_beta   165.65946
_cell_angle_gamma  20.33424
_cell_volume       231.49715
_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 0.83614 0.83614 0.00000 1.00000
  Pr2 Pr 0.15730 0.15730 0.00000 1.00000
  Fe1 Fe 0.94415 0.44415 0.50000 1.00000
  Fe2 Fe 0.44415 0.94415 0.50000 1.00000
  Fe3 Fe 0.06414 0.56414 0.50000 1.00000
  Fe4 Fe 0.56414 0.06414 0.50000 1.00000
  Fe5 Fe 0.74733 0.24733 0.50000 1.00000
  Fe6 Fe 0.24733 0.74733 0.50000 1.00000
  Ag1 Ag 0.00373 0.00373 0.00000 1.00000
  Ag2 Ag 0.38444 0.38444 0.00000 1.00000
  Ge1 Ge 0.61166 0.61166 0.00000 1.00000
  Ge2 Ge 0.29227 0.29227 0.00000 1.00000
  Ge3 Ge 0.70323 0.70323 0.00000 1.00000
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