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Nb2Fe3Si2

Alexandria ALEX

Alex-ID: agm003306752 · 空间群: Cmmm (#65)

基础信息

化学式
Nb2Fe3Si2
Alex-ID
agm003306752
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
98.27
ų
晶胞参数 a
2.7055
Å
晶胞参数 b
4.2939
Å
晶胞参数 c
8.7273
Å
α 角
104.24
°
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
Nb2Fe3Si2
Nb
2.00 · 28.6%
Fe
3.00 · 42.9%
Si
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.4965
eV/atom
形成能
-0.0416
eV/atom
校正后总能量
-56.6646
eV
原始总能量
-56.6646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
5.0739
总磁矩
6.1059
μB

其他信息

原型 ID

A2B2C3_200_spg65

分解产物

Nb6Fe16Si7 Nb2Fe3Si NbFeSi

计算时间

2022-02-03 22:53:35.281079

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: agm003306752).

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 agm003306752
data_agm003306752
_cell_length_a     2.70546
_cell_length_b     4.29389
_cell_length_c     8.72734
_cell_angle_alpha  104.24108
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.26927
_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
  Nb1 Nb 0.00000 0.84826 0.69653 1.00000
  Nb2 Nb 0.00000 0.15174 0.30347 1.00000
  Fe1 Fe 0.50000 0.56658 0.13317 1.00000
  Fe2 Fe 0.50000 0.43342 0.86683 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.70718 0.41437 1.00000
  Si2 Si 0.50000 0.29282 0.58563 1.00000
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