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Fe5Tc

Alexandria ALEX

Alex-ID: agm005463773 · 空间群: Cm (#8)

基础信息

化学式
Fe5Tc
Alex-ID
agm005463773
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
66.33
ų
晶胞参数 a
4.7264
Å
晶胞参数 b
4.7264
Å
晶胞参数 c
5.9047
Å
α 角
76.74
°
β 角
76.74
°
γ 角
31.18
°

组成

元素组成(原子分数)
组成信息
化学式
Fe5Tc
Fe
5.00 · 83.3%
Tc
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
0.1141
eV/atom
校正后总能量
-51.9950
eV
原始总能量
-51.9950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
7.3018
总磁矩
0.0971
μB

其他信息

原型 ID

AB5_2_spg8

分解产物

Tc Fe

计算时间

2023-03-20 18:55:22.022526

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: agm005463773).

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 agm005463773
data_agm005463773
_cell_length_a     4.72644
_cell_length_b     4.72644
_cell_length_c     5.90469
_cell_angle_alpha  76.74046
_cell_angle_beta   76.74046
_cell_angle_gamma  31.18328
_cell_volume       66.33358
_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 0.00315 0.00315 0.00380 1.00000
  Fe2 Fe 0.60683 0.60683 0.28321 1.00000
  Fe3 Fe 0.33210 0.33210 0.33935 1.00000
  Fe4 Fe 0.94873 0.94873 0.60392 1.00000
  Fe5 Fe 0.66319 0.66319 0.65935 1.00000
  Tc1 Tc 0.27934 0.27934 0.94370 1.00000
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