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ReTc8H5

Alexandria ALEX

Alex-ID: agm006115634 · 空间群: C2/m (#12)

基础信息

化学式
ReTc8H5
Alex-ID
agm006115634
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
140.56
ų
晶胞参数 a
2.8319
Å
晶胞参数 b
6.9322
Å
晶胞参数 c
7.5099
Å
α 角
103.62
°
β 角
100.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ReTc8H5
Re
1.00 · 7.1%
Tc
8.00 · 57.1%
H
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-0.0869
eV/atom
校正后总能量
-112.7910
eV
原始总能量
-112.7910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
7.8790
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Tc2H Tc4H3 Re

计算时间

2023-07-10 10:52:18.612438

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: agm006115634).

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 agm006115634
data_agm006115634
_cell_length_a     2.83186
_cell_length_b     6.93225
_cell_length_c     7.50991
_cell_angle_alpha  103.62434
_cell_angle_beta   100.86770
_cell_angle_gamma  90.00008
_cell_volume       140.55725
_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 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.24081 0.16377 0.48163 1.00000
  Tc2 Tc 0.75919 0.83623 0.51839 1.00000
  Tc3 Tc 0.16099 0.50443 0.32198 1.00000
  Tc4 Tc 0.83901 0.49557 0.67801 1.00000
  Tc5 Tc 0.09013 0.82816 0.18026 1.00000
  Tc6 Tc 0.90987 0.17183 0.81975 1.00000
  Tc7 Tc 0.42664 0.83157 0.85326 1.00000
  Tc8 Tc 0.57336 0.16843 0.14673 1.00000
  H1 H 0.29486 0.65441 0.58972 1.00000
  H2 H 0.70513 0.34561 0.41026 1.00000
  H3 H 0.33575 0.01283 0.67150 1.00000
  H4 H 0.66426 0.98721 0.32852 1.00000
  H5 H 0.00001 0.99995 1.00000 1.00000
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