Fe(Re3Tc)2

Alexandria ALEX

Alex-ID: agm005725152 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

Fe(Re3Tc)2

Alex-ID

agm005725152

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

330.98

Å³

晶胞参数 a

5.2663

晶胞参数 b

5.2663

晶胞参数 c

11.9342

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

Fe(Re3Tc)2

2.00 · 11.1%

12.00 · 66.7%

4.00 · 22.2%

能量与稳定性

凸包上方能量

1.2220

eV/atom

形成能

1.2090

eV/atom

校正后总能量

-186.0044

原始总能量

-186.0044

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

19.6848

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_722_spg136

分解产物

Re4Tc ReTc Fe7Re6

计算时间

2023-07-07 03:09:43.103766

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: agm005725152).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005725152
data_agm005725152
_cell_length_a     5.26629
_cell_length_b     5.26629
_cell_length_c     11.93415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       330.97913
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.79849 0.79849 0.11476 1.00000
  Re2 Re 0.79849 0.79849 0.88524 1.00000
  Re3 Re 0.70399 0.70399 0.50000 1.00000
  Re4 Re 0.79601 0.20399 0.00000 1.00000
  Re5 Re 0.70151 0.29849 0.38524 1.00000
  Re6 Re 0.70151 0.29849 0.61476 1.00000
  Re7 Re 0.29849 0.70151 0.38524 1.00000
  Re8 Re 0.29849 0.70151 0.61476 1.00000
  Re9 Re 0.20399 0.79601 0.00000 1.00000
  Re10 Re 0.29601 0.29601 0.50000 1.00000
  Re11 Re 0.20151 0.20151 0.11476 1.00000
  Re12 Re 0.20151 0.20151 0.88524 1.00000
  Tc1 Tc 0.50000 0.50000 0.22084 1.00000
  Tc2 Tc 0.50000 0.50000 0.77916 1.00000
  Tc3 Tc 0.00000 0.00000 0.27916 1.00000
  Tc4 Tc 0.00000 0.00000 0.72084 1.00000

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