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NbFe4Si

Alexandria ALEX

Alex-ID: agm005272491 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
NbFe4Si
Alex-ID
agm005272491
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
149.65
ų
晶胞参数 a
4.7935
Å
晶胞参数 b
4.7935
Å
晶胞参数 c
7.5206
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
NbFe4Si
Nb
2.00 · 16.7%
Fe
8.00 · 66.7%
Si
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2451
eV/atom
形成能
-0.0745
eV/atom
校正后总能量
-99.5814
eV
原始总能量
-99.5814
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
10.6410
总磁矩
10.9856
μB

其他信息

原型 ID

ABC4_161_spg164

分解产物

Nb6Fe16Si7 Nb2Fe3Si Fe

计算时间

2023-05-06 05:42:59.076640

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: agm005272491).

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 agm005272491
data_agm005272491
_cell_length_a     4.79350
_cell_length_b     4.79350
_cell_length_c     7.52058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.65372
_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 0.33333 0.66667 0.41734 1.00000
  Nb2 Nb 0.66667 0.33333 0.58266 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.82976 0.17024 0.24322 1.00000
  Fe4 Fe 0.82976 0.65952 0.24322 1.00000
  Fe5 Fe 0.34048 0.17024 0.24322 1.00000
  Fe6 Fe 0.17024 0.82976 0.75678 1.00000
  Fe7 Fe 0.17024 0.34048 0.75678 1.00000
  Fe8 Fe 0.65952 0.82976 0.75678 1.00000
  Si1 Si 0.66667 0.33333 0.94568 1.00000
  Si2 Si 0.33333 0.66667 0.05432 1.00000
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