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PaFeTcGe2

Alexandria ALEX

Alex-ID: agm005017366 · 空间群: I-4m2 (#119)

基础信息

化学式
PaFeTcGe2
Alex-ID
agm005017366
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
85.80
ų
晶胞参数 a
4.1709
Å
晶胞参数 b
4.1709
Å
晶胞参数 c
5.7468
Å
α 角
111.28
°
β 角
111.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaFeTcGe2
Pa
1.00 · 20.0%
Fe
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1584
eV/atom
形成能
-0.3285
eV/atom
校正后总能量
-39.2048
eV
原始总能量
-39.2048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
6.4523
总磁矩
0.5654
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Pa4Fe7Ge6 Pa(Fe2Ge3)2 Pa4Tc7Ge6

计算时间

2022-07-04 05:45:13.420395

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: agm005017366).

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 agm005017366
data_agm005017366
_cell_length_a     4.17086
_cell_length_b     4.17086
_cell_length_c     5.74678
_cell_angle_alpha  111.27759
_cell_angle_beta   111.27759
_cell_angle_gamma  90.00000
_cell_volume       85.80249
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62674 0.62674 0.25348 1.00000
  Ge2 Ge 0.37326 0.37326 0.74652 1.00000
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