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ZnFe2Sb

Alexandria ALEX

Alex-ID: agm002829339 · 空间群: I-42d (#122)

基础信息

化学式
ZnFe2Sb
Alex-ID
agm002829339
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
133.57
ų
晶胞参数 a
3.8591
Å
晶胞参数 b
3.8591
Å
晶胞参数 c
9.3746
Å
α 角
78.12
°
β 角
78.12
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnFe2Sb
Sb
2.00 · 25.0%
Zn
2.00 · 25.0%
Fe
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4777
eV/atom
形成能
0.4588
eV/atom
校正后总能量
-40.9818
eV
原始总能量
-40.9818
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
9.4369
总磁矩
9.4980
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Zn9Fe4 FeSb2 Fe

计算时间

2017-01-21 16:46:16

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: agm002829339).

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 agm002829339
data_agm002829339
_cell_length_a     3.85914
_cell_length_b     3.85914
_cell_length_c     9.37458
_cell_angle_alpha  78.12191
_cell_angle_beta   78.12191
_cell_angle_gamma  90.00000
_cell_volume       133.56945
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.58815 0.12500 0.25000 1.00000
  Fe2 Fe 0.16185 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.41185 0.75000 1.00000
  Fe4 Fe 0.87500 0.83815 0.75000 1.00000
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