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Sm2Fe4Si3P

Alexandria ALEX

Alex-ID: agm044123647 · 空间群: P4mm (#99)

基础信息

化学式
Sm2Fe4Si3P
Alex-ID
agm044123647
元素数
4
位点数
10
空间群
P4mm (#99)
晶系
tetragonal
体积
151.17
ų
晶胞参数 a
3.9570
Å
晶胞参数 b
3.9570
Å
晶胞参数 c
9.6545
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Fe4Si3P
Sm
2.00 · 20.0%
Fe
4.00 · 40.0%
Si
3.00 · 30.0%
P
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-0.7479
eV/atom
校正后总能量
-72.4559
eV
原始总能量
-72.4559
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
8.0705
总磁矩
0.0013
μB

其他信息

原型 ID

AB2C3D4_123_spg99

分解产物

Fe3Si Sm(FeSi)2 SmP FeSi

计算时间

2024-11-28 02:23:03.740356

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: agm044123647).

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 agm044123647
data_agm044123647
_cell_length_a     3.95703
_cell_length_b     3.95703
_cell_length_c     9.65452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.17142
_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
  Sm1 Sm 0.00000 0.00000 0.00054 1.00000
  Sm2 Sm 0.50000 0.50000 0.50136 1.00000
  Fe1 Fe 0.00000 0.50000 0.24469 1.00000
  Fe2 Fe 0.50000 0.00000 0.75220 1.00000
  Fe3 Fe 0.50000 0.00000 0.24469 1.00000
  Fe4 Fe 0.00000 0.50000 0.75220 1.00000
  Si1 Si 0.00000 0.00000 0.63662 1.00000
  Si2 Si 0.00000 0.00000 0.36468 1.00000
  Si3 Si 0.50000 0.50000 0.86422 1.00000
  P1 P 0.50000 0.50000 0.13879 1.00000
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