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SmFeCo4

Alexandria ALEX

Alex-ID: agm002272467 · 空间群: F-43m (#216)

基础信息

化学式
SmFeCo4
Alex-ID
agm002272467
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
84.19
ų
晶胞参数 a
4.9197
Å
晶胞参数 b
4.9197
Å
晶胞参数 c
4.9197
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmFeCo4
Co
4.00 · 66.7%
Fe
1.00 · 16.7%
Sm
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1184
eV/atom
形成能
0.0391
eV/atom
校正后总能量
-41.4465
eV
原始总能量
-41.4465
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
8.0785
总磁矩
8.5652
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Sm2Fe2Co15 Fe4Co3 SmCo

计算时间

2018-09-09 18:43:06

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: agm002272467).

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 agm002272467
data_agm002272467
_cell_length_a     4.91970
_cell_length_b     4.91971
_cell_length_c     4.91968
_cell_angle_alpha  59.99759
_cell_angle_beta   59.99764
_cell_angle_gamma  59.99773
_cell_volume       84.19336
_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
  Co1 Co 0.12861 0.62380 0.62381 1.00000
  Co2 Co 0.62380 0.62380 0.12861 1.00000
  Co3 Co 0.62380 0.12861 0.62380 1.00000
  Co4 Co 0.62380 0.62380 0.62380 1.00000
  Fe1 Fe 0.24999 0.24999 0.24998 1.00000
  Sm1 Sm 0.00000 1.00000 0.00000 1.00000
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