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ReTc5Ru

Alexandria ALEX

Alex-ID: agm005793067 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
ReTc5Ru
Alex-ID
agm005793067
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
213.73
ų
晶胞参数 a
5.8744
Å
晶胞参数 b
6.7092
Å
晶胞参数 c
6.7092
Å
α 角
78.34
°
β 角
64.04
°
γ 角
64.04
°

组成

元素组成（原子分数）
组成信息
化学式
ReTc5Ru
Re
2.00 · 14.3%
Tc
10.00 · 71.4%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3441
eV/atom
形成能
0.3136
eV/atom
校正后总能量
-142.7180
eV
原始总能量
-142.7180
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
12.6762
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_468_spg74

分解产物

Tc3Ru Re2Tc5Ru Tc

计算时间

2023-07-15 07:38:40.725755

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: agm005793067).

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 agm005793067
data_agm005793067
_cell_length_a     5.87440
_cell_length_b     6.70919
_cell_length_c     6.70919
_cell_angle_alpha  78.34342
_cell_angle_beta   64.03873
_cell_angle_gamma  64.03873
_cell_volume       213.73410
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.47016 0.28244 0.27729 1.00000
  Tc2 Tc 0.75322 0.49999 0.99999 1.00000
  Tc3 Tc 0.97016 0.27729 0.28244 1.00000
  Tc4 Tc 0.75000 0.71799 0.28201 1.00000
  Tc5 Tc 0.74678 0.00001 0.50001 1.00000
  Tc6 Tc 0.25322 0.99999 0.49999 1.00000
  Tc7 Tc 0.25000 0.28201 0.71799 1.00000
  Tc8 Tc 0.02984 0.72271 0.71756 1.00000
  Tc9 Tc 0.24678 0.50001 0.00001 1.00000
  Tc10 Tc 0.52984 0.71756 0.72271 1.00000
  Ru1 Ru 0.75000 0.27912 0.72088 1.00000
  Ru2 Ru 0.25000 0.72088 0.27912 1.00000
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