导航

HEAS Data Platform · 材料科学计算数据库

Re7Tc5

Alexandria ALEX

Alex-ID: agm005538552 · 空间群: P2/m (#10)

基础信息

化学式
Re7Tc5
Alex-ID
agm005538552
元素数
2
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
177.66
ų
晶胞参数 a
2.7782
Å
晶胞参数 b
6.8686
Å
晶胞参数 c
10.4098
Å
α 角
116.57
°
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
Re7Tc5
Re
7.00 · 58.3%
Tc
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
0.0160
eV/atom
校正后总能量
-138.7746
eV
原始总能量
-138.7746
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
11.4321
总磁矩
0.0000
μB

其他信息

原型 ID

A5B7_145_spg10

分解产物

Re4Tc ReTc

计算时间

2023-05-29 16:27:27.916350

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: agm005538552).

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 agm005538552
data_agm005538552
_cell_length_a     2.77823
_cell_length_b     6.86865
_cell_length_c     10.40977
_cell_angle_alpha  116.57319
_cell_angle_beta   89.99931
_cell_angle_gamma  90.00244
_cell_volume       177.66225
_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 0.49999 0.69531 0.36060 1.00000
  Re2 Re 0.50001 0.30469 0.63940 1.00000
  Re3 Re 0.50000 0.75037 0.75069 1.00000
  Re4 Re 0.50000 0.24963 0.24931 1.00000
  Re5 Re 0.49999 0.19435 0.86109 1.00000
  Re6 Re 0.00000 0.50000 0.50000 1.00000
  Re7 Re 0.50001 0.80565 0.13891 1.00000
  Tc1 Tc 0.99998 0.94672 0.61245 1.00000
  Tc2 Tc 0.00002 0.05328 0.38755 1.00000
  Tc3 Tc 0.00002 0.55323 0.88778 1.00000
  Tc4 Tc 0.99998 0.44677 0.11222 1.00000
  Tc5 Tc 0.00000 0.00000 0.00000 1.00000
获取直接链接