导航

HEAS Data Platform · 材料科学计算数据库

PrMn2(FeGe)2

Alexandria ALEX

Alex-ID: agm024019855 · 空间群: R-3m (#166)

基础信息

化学式
PrMn2(FeGe)2
Alex-ID
agm024019855
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
111.37
ų
晶胞参数 a
8.0769
Å
晶胞参数 b
8.0769
Å
晶胞参数 c
8.0769
Å
α 角
29.26
°
β 角
29.26
°
γ 角
29.26
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn2(FeGe)2
Pr
1.00 · 14.3%
Mn
2.00 · 28.6%
Fe
2.00 · 28.6%
Ge
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-0.3194
eV/atom
校正后总能量
-51.5190
eV
原始总能量
-51.5190
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
5.2060
总磁矩
6.9428
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

Pr(Mn2Ge)2 Pr(Fe2Ge)2

计算时间

2025-04-18 15:07:17

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: agm024019855).

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 agm024019855
data_agm024019855
_cell_length_a     8.07692
_cell_length_b     8.07692
_cell_length_c     8.07692
_cell_angle_alpha  29.25809
_cell_angle_beta   29.25809
_cell_angle_gamma  29.25809
_cell_volume       111.36698
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.85830 0.85830 0.85830 1.00000
  Mn2 Mn 0.14170 0.14170 0.14170 1.00000
  Fe1 Fe 0.44929 0.44929 0.44929 1.00000
  Fe2 Fe 0.55071 0.55071 0.55071 1.00000
  Ge1 Ge 0.24825 0.24825 0.24825 1.00000
  Ge2 Ge 0.75175 0.75175 0.75175 1.00000
获取直接链接