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Re2Tc6Os

Alexandria ALEX

Alex-ID: agm005656631 · 空间群: C2/c (#15)

基础信息

化学式
Re2Tc6Os
Alex-ID
agm005656631
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
267.66
ų
晶胞参数 a
6.8567
Å
晶胞参数 b
6.9811
Å
晶胞参数 c
6.8567
Å
α 角
64.92
°
β 角
84.78
°
γ 角
64.92
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Tc6Os
Re
4.00 · 22.2%
Tc
12.00 · 66.7%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1423
eV/atom
形成能
0.1122
eV/atom
校正后总能量
-194.6235
eV
原始总能量
-194.6235
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
16.7102
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_654_spg15

分解产物

Re2Tc5Os Tc

计算时间

2023-07-09 20:02:35.462565

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: agm005656631).

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 agm005656631
data_agm005656631
_cell_length_a     6.85675
_cell_length_b     6.98106
_cell_length_c     6.85675
_cell_angle_alpha  64.91782
_cell_angle_beta   84.77620
_cell_angle_gamma  64.91784
_cell_volume       267.65520
_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 0.41151 0.92855 0.20973 1.00000
  Re2 Re 0.79027 0.57145 0.58849 1.00000
  Re3 Re 0.58849 0.07145 0.79027 1.00000
  Re4 Re 0.20973 0.42855 0.41151 1.00000
  Tc1 Tc 0.40794 0.54591 0.66070 1.00000
  Tc2 Tc 0.33930 0.95409 0.59206 1.00000
  Tc3 Tc 0.59206 0.45409 0.33930 1.00000
  Tc4 Tc 0.66070 0.04591 0.40794 1.00000
  Tc5 Tc 0.94029 0.14398 0.61334 1.00000
  Tc6 Tc 0.38666 0.35602 0.05971 1.00000
  Tc7 Tc 0.05971 0.85602 0.38666 1.00000
  Tc8 Tc 0.61334 0.64398 0.94029 1.00000
  Tc9 Tc 0.18435 0.81315 0.01966 1.00000
  Tc10 Tc 0.98034 0.68685 0.81565 1.00000
  Tc11 Tc 0.81565 0.18685 0.98034 1.00000
  Tc12 Tc 0.01966 0.31315 0.18435 1.00000
  Os1 Os 0.82843 0.75000 0.17157 1.00000
  Os2 Os 0.17157 0.25000 0.82843 1.00000
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