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SmV2(FeCo)5

Alexandria ALEX

Alex-ID: agm005240611 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
SmV2(FeCo)5
Alex-ID
agm005240611
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
165.88
ų
晶胞参数 a
6.4034
Å
晶胞参数 b
6.4034
Å
晶胞参数 c
6.4034
Å
α 角
137.28
°
β 角
97.74
°
γ 角
97.50
°

组成

元素组成（原子分数）
组成信息
化学式
SmV2(FeCo)5
Sm
1.00 · 7.7%
V
2.00 · 15.4%
Fe
5.00 · 38.5%
Co
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0651
eV/atom
形成能
-0.0563
eV/atom
校正后总能量
-101.6243
eV
原始总能量
-101.6243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
15.9987
总磁矩
13.8417
μB

其他信息

原型 ID

AB2C5D5_3_spg2

分解产物

V3Fe13 VCo3 SmCo Fe2Co

计算时间

2023-05-06 14:41:32.000964

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: agm005240611).

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 agm005240611
data_agm005240611
_cell_length_a     6.40335
_cell_length_b     6.40335
_cell_length_c     6.40335
_cell_angle_alpha  137.28388
_cell_angle_beta   97.74173
_cell_angle_gamma  97.50243
_cell_volume       165.87686
_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 0.00131 0.00131 0.00000 1.00000
  V1 V 0.64117 0.64117 0.00000 1.00000
  V2 V 0.35859 0.35859 0.00000 1.00000
  Fe1 Fe 0.00107 0.99949 0.50088 1.00000
  Fe2 Fe 0.00107 0.50020 0.00158 1.00000
  Fe3 Fe 0.49861 0.50020 0.49912 1.00000
  Fe4 Fe 0.49861 0.99949 0.99842 1.00000
  Fe5 Fe 0.77310 0.27310 0.50000 1.00000
  Co1 Co 0.22772 0.49920 0.72851 1.00000
  Co2 Co 0.77069 0.49920 0.27149 1.00000
  Co3 Co 0.22598 0.72598 0.50000 1.00000
  Co4 Co 0.64132 0.00104 0.64028 1.00000
  Co5 Co 0.36076 0.00104 0.35972 1.00000
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