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Nb2Zn2Fe

Alexandria ALEX

Alex-ID: agm002977458 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Nb2Zn2Fe
Alex-ID
agm002977458
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
153.03
ų
晶胞参数 a
6.4994
Å
晶胞参数 b
6.4994
Å
晶胞参数 c
3.6228
Å
α 角
90.00
°
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
Nb2Zn2Fe
Nb
4.00 · 40.0%
Zn
4.00 · 40.0%
Fe
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3054
eV/atom
形成能
0.1556
eV/atom
校正后总能量
-60.7611
eV
原始总能量
-60.7611
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
8.4519
总磁矩
2.7479
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Nb6Zn7 Nb6Fe7 NbZn2

计算时间

2017-07-06 00:37:18

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: agm002977458).

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 agm002977458
data_agm002977458
_cell_length_a     6.49942
_cell_length_b     6.49942
_cell_length_c     3.62276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.03428
_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 0.17251 0.67251 0.50000 1.00000
  Nb2 Nb 0.67251 0.82749 0.50000 1.00000
  Nb3 Nb 0.82749 0.32749 0.50000 1.00000
  Nb4 Nb 0.32749 0.17251 0.50000 1.00000
  Zn1 Zn 0.36827 0.86827 0.00000 1.00000
  Zn2 Zn 0.86827 0.63173 0.00000 1.00000
  Zn3 Zn 0.63173 0.13173 0.00000 1.00000
  Zn4 Zn 0.13173 0.36827 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
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