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TeRh8

Alexandria ALEX

Alex-ID: agm005503701 · 空间群: I4/mmm (#139)

基础信息

化学式
TeRh8
Alex-ID
agm005503701
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
133.89
ų
晶胞参数 a
6.1605
Å
晶胞参数 b
6.1605
Å
晶胞参数 c
6.1605
Å
α 角
95.83
°
β 角
95.83
°
γ 角
142.83
°

组成

元素组成(原子分数)
组成信息
化学式
TeRh8
Te
1.00 · 11.1%
Rh
8.00 · 88.9%

能量与稳定性

凸包上方能量
0.1226
eV/atom
形成能
0.0388
eV/atom
校正后总能量
-61.6039
eV
原始总能量
-61.6039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
17.8550
总磁矩
0.0057
μB

其他信息

原型 ID

AB8_5_spg139

分解产物

Te8Rh9 Rh

计算时间

2023-03-19 14:49:01.115263

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: agm005503701).

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 agm005503701
data_agm005503701
_cell_length_a     6.16051
_cell_length_b     6.16051
_cell_length_c     6.16051
_cell_angle_alpha  95.82968
_cell_angle_beta   95.82968
_cell_angle_gamma  142.83098
_cell_volume       133.89065
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.67031 0.32969 0.00000 1.00000
  Rh2 Rh 0.32969 0.67031 0.00000 1.00000
  Rh3 Rh 0.00000 0.66300 0.66300 1.00000
  Rh4 Rh 0.32969 0.32969 0.65938 1.00000
  Rh5 Rh 0.66300 0.00000 0.66300 1.00000
  Rh6 Rh 0.67031 0.67031 0.34062 1.00000
  Rh7 Rh 0.00000 0.33700 0.33700 1.00000
  Rh8 Rh 0.33700 0.00000 0.33700 1.00000
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