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Re2TcRu6

Alexandria ALEX

Alex-ID: agm005772125 · 空间群: Imma (#74)

基础信息

化学式
Re2TcRu6
Alex-ID
agm005772125
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
259.74
ų
晶胞参数 a
5.4029
Å
晶胞参数 b
7.9244
Å
晶胞参数 c
7.9244
Å
α 角
56.14
°
β 角
70.02
°
γ 角
70.02
°

组成

元素组成(原子分数)
组成信息
化学式
Re2TcRu6
Re
4.00 · 22.2%
Tc
2.00 · 11.1%
Ru
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2444
eV/atom
形成能
0.1619
eV/atom
校正后总能量
-178.9207
eV
原始总能量
-178.9207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0286
eV
费米能级态密度
18.4268
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2761_spg191

分解产物

ReTcRu2 TcRu ReRu3

计算时间

2023-07-10 12:44:53.499990

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: agm005772125).

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 agm005772125
data_agm005772125
_cell_length_a     5.40289
_cell_length_b     7.92438
_cell_length_c     7.92438
_cell_angle_alpha  56.13751
_cell_angle_beta   70.01569
_cell_angle_gamma  70.01569
_cell_volume       259.73917
_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 0.08331 0.68081 0.65260 1.00000
  Re2 Re 0.41669 0.34740 0.31919 1.00000
  Re3 Re 0.91669 0.31919 0.34740 1.00000
  Re4 Re 0.58331 0.65260 0.68081 1.00000
  Tc1 Tc 0.25000 0.98634 0.01366 1.00000
  Tc2 Tc 0.75000 0.01366 0.98634 1.00000
  Ru1 Ru 0.50758 0.66618 0.33355 1.00000
  Ru2 Ru 0.99242 0.66645 0.33382 1.00000
  Ru3 Ru 0.49242 0.33382 0.66645 1.00000
  Ru4 Ru 0.00758 0.33355 0.66618 1.00000
  Ru5 Ru 0.82550 0.00047 0.33330 1.00000
  Ru6 Ru 0.67450 0.66670 0.99953 1.00000
  Ru7 Ru 0.17450 0.99953 0.66670 1.00000
  Ru8 Ru 0.32550 0.33330 0.00047 1.00000
  Ru9 Ru 0.15887 0.66711 0.99978 1.00000
  Ru10 Ru 0.34113 0.00022 0.33289 1.00000
  Ru11 Ru 0.84113 0.33289 0.00022 1.00000
  Ru12 Ru 0.65887 0.99978 0.66711 1.00000
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