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PaFe4Si

Alexandria ALEX

Alex-ID: agm003748151 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PaFe4Si
Alex-ID
agm003748151
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
165.00
ų
晶胞参数 a
3.8555
Å
晶胞参数 b
5.9666
Å
晶胞参数 c
7.4271
Å
α 角
90.00
°
β 角
105.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PaFe4Si
Pa
2.00 · 16.7%
Fe
8.00 · 66.7%
Si
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1374
eV/atom
形成能
-0.2167
eV/atom
校正后总能量
-100.1453
eV
原始总能量
-100.1453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
10.0544
总磁矩
10.5360
μB

其他信息

原型 ID

ABC4_1863_spg36

分解产物

Pa2Fe14Si3 Pa3(Fe3Si)2

计算时间

2022-04-19 02:02:07.543273

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: agm003748151).

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 agm003748151
data_agm003748151
_cell_length_a     3.85548
_cell_length_b     5.96665
_cell_length_c     7.42708
_cell_angle_alpha  90.00000
_cell_angle_beta   105.04372
_cell_angle_gamma  90.00000
_cell_volume       164.99921
_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 0.12759 0.25000 0.25517 1.00000
  Pa2 Pa 0.87241 0.75000 0.74483 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.67470 0.95599 0.34940 1.00000
  Fe4 Fe 0.32530 0.04401 0.65060 1.00000
  Fe5 Fe 0.32530 0.45599 0.65060 1.00000
  Fe6 Fe 0.67470 0.54401 0.34940 1.00000
  Fe7 Fe 0.05649 0.75000 0.11298 1.00000
  Fe8 Fe 0.94351 0.25000 0.88702 1.00000
  Si1 Si 0.21570 0.75000 0.43140 1.00000
  Si2 Si 0.78430 0.25000 0.56860 1.00000
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