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Sm2Fe15Si2

Alexandria ALEX

Alex-ID: agm005526164 · 空间群: R-3m (#166)

基础信息

化学式
Sm2Fe15Si2
Alex-ID
agm005526164
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
253.59
ų
晶胞参数 a
6.3902
Å
晶胞参数 b
6.3902
Å
晶胞参数 c
6.3902
Å
α 角
81.77
°
β 角
81.77
°
γ 角
81.77
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Fe15Si2
Si
2.00 · 10.5%
Fe
15.00 · 78.9%
Sm
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1356
eV/atom
形成能
-0.0528
eV/atom
校正后总能量
-148.2359
eV
原始总能量
-148.2359
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
23.0349
总磁矩
28.8929
μB

其他信息

原型 ID

A2B2C15_1_spg166

分解产物

SmFeSi Fe

计算时间

2023-08-15 11:37:46

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: agm005526164).

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 agm005526164
data_agm005526164
_cell_length_a     6.39018
_cell_length_b     6.39018
_cell_length_c     6.39018
_cell_angle_alpha  81.77412
_cell_angle_beta   81.77412
_cell_angle_gamma  81.77413
_cell_volume       253.58702
_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
  Si1 Si 0.89920 0.89920 0.89920 1.00000
  Si2 Si 0.10080 0.10080 0.10080 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.70673 0.29327 0.00000 1.00000
  Fe5 Fe 0.00000 0.70673 0.29327 1.00000
  Fe6 Fe 0.29327 1.00000 0.70673 1.00000
  Fe7 Fe 1.00000 0.29327 0.70673 1.00000
  Fe8 Fe 0.70673 0.00000 0.29327 1.00000
  Fe9 Fe 0.29327 0.70673 0.00000 1.00000
  Fe10 Fe 0.33874 0.33874 0.84399 1.00000
  Fe11 Fe 0.84399 0.33874 0.33874 1.00000
  Fe12 Fe 0.33874 0.84399 0.33874 1.00000
  Fe13 Fe 0.66126 0.66126 0.15601 1.00000
  Fe14 Fe 0.15601 0.66126 0.66126 1.00000
  Fe15 Fe 0.66126 0.15601 0.66126 1.00000
  Sm1 Sm 0.65398 0.65398 0.65398 1.00000
  Sm2 Sm 0.34602 0.34602 0.34602 1.00000
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