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Fe5Hg4

Alexandria ALEX

Alex-ID: agm005503553 · 空间群: I4/mmm (#139)

基础信息

化学式
Fe5Hg4
Alex-ID
agm005503553
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
148.77
ų
晶胞参数 a
6.3706
Å
晶胞参数 b
6.3706
Å
晶胞参数 c
6.3706
Å
α 角
95.90
°
β 角
95.90
°
γ 角
142.59
°

组成

元素组成(原子分数)
组成信息
化学式
Fe5Hg4
Fe
5.00 · 55.6%
Hg
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.4125
eV/atom
形成能
0.4125
eV/atom
校正后总能量
-40.0447
eV
原始总能量
-40.0447
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
8.3427
总磁矩
13.1358
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

Hg Fe

计算时间

2023-03-19 13:08:56.813190

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: agm005503553).

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 agm005503553
data_agm005503553
_cell_length_a     6.37059
_cell_length_b     6.37059
_cell_length_c     6.37059
_cell_angle_alpha  95.90219
_cell_angle_beta   95.90219
_cell_angle_gamma  142.59285
_cell_volume       148.76606
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.35714 0.35714 0.71429 1.00000
  Fe3 Fe 0.64286 0.64286 0.28571 1.00000
  Fe4 Fe 0.64286 0.35714 0.00000 1.00000
  Fe5 Fe 0.35714 0.64286 0.00000 1.00000
  Hg1 Hg 0.31525 0.00000 0.31525 1.00000
  Hg2 Hg 0.68475 0.00000 0.68475 1.00000
  Hg3 Hg 0.00000 0.31525 0.31525 1.00000
  Hg4 Hg 0.00000 0.68475 0.68475 1.00000
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