导航

HEAS Data Platform · 材料科学计算数据库

FeSi2P

Alexandria ALEX

Alex-ID: agm002890699 · 空间群: I-42d (#122)

基础信息

化学式
FeSi2P
Alex-ID
agm002890699
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
143.33
ų
晶胞参数 a
5.4508
Å
晶胞参数 b
5.4508
Å
晶胞参数 c
6.1747
Å
α 角
63.81
°
β 角
63.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeSi2P
P
2.00 · 25.0%
Si
4.00 · 50.0%
Fe
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6884
eV/atom
形成能
0.2931
eV/atom
校正后总能量
-47.0924
eV
原始总能量
-47.0924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
5.3750
总磁矩
2.0457
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

Fe(SiP)4 FeSi2 FeP2

计算时间

2016-03-19 08:14:42

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: agm002890699).

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 agm002890699
data_agm002890699
_cell_length_a     5.45084
_cell_length_b     5.45084
_cell_length_c     6.17473
_cell_angle_alpha  63.80784
_cell_angle_beta   63.80784
_cell_angle_gamma  90.00000
_cell_volume       143.33035
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.63339 0.12500 0.25000 1.00000
  Si2 Si 0.11661 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.36661 0.75000 1.00000
  Si4 Si 0.87500 0.88339 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
获取直接链接