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SmFe2Ni2B

Alexandria ALEX

Alex-ID: agm005240671 · 空间群: Cmm2 (#35)

Alexandria Database API

基础信息

化学式
SmFe2Ni2B
Alex-ID
agm005240671
元素数
4
位点数
12
空间群
Cmm2 (#35)
晶系
orthorhombic
体积
155.97
ų
晶胞参数 a
5.0619
Å
晶胞参数 b
5.0619
Å
晶胞参数 c
7.0067
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.69
°

组成

元素组成（原子分数）
组成信息
化学式
SmFe2Ni2B
Sm
2.00 · 16.7%
Fe
4.00 · 33.3%
Ni
4.00 · 33.3%
B
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0558
eV/atom
形成能
-0.2822
eV/atom
校正后总能量
-83.1743
eV
原始总能量
-83.1743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
7.9057
总磁矩
7.9099
μB

其他信息

原型 ID

ABC2D2_87_spg35

分解产物

Sm15Ni32 Fe2B Sm(FeB)4 Fe

计算时间

2023-04-21 12:33:52.865964

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: agm005240671).

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 agm005240671
data_agm005240671
_cell_length_a     5.06192
_cell_length_b     5.06192
_cell_length_c     7.00666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68704
_cell_volume       155.96681
_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 0.99919 1.00000
  Sm2 Sm 0.00000 0.00000 0.50510 1.00000
  Fe1 Fe 0.50000 0.50000 0.71296 1.00000
  Fe2 Fe 0.50000 0.00000 0.28453 1.00000
  Fe3 Fe 0.00000 0.50000 0.28453 1.00000
  Fe4 Fe 0.50000 0.50000 0.29030 1.00000
  Ni1 Ni 0.66327 0.33673 0.00056 1.00000
  Ni2 Ni 0.33673 0.66327 0.00056 1.00000
  Ni3 Ni 0.50000 0.00000 0.70881 1.00000
  Ni4 Ni 0.00000 0.50000 0.70881 1.00000
  B1 B 0.66733 0.33267 0.50230 1.00000
  B2 B 0.33267 0.66733 0.50230 1.00000
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