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TiInTe8Rh3

Alexandria ALEX

Alex-ID: agm021888872 · 空间群: R3m (#160)

基础信息

化学式
TiInTe8Rh3
Alex-ID
agm021888872
元素数
4
位点数
13
空间群
R3m (#160)
晶系
trigonal
体积
358.84
ų
晶胞参数 a
7.7822
Å
晶胞参数 b
7.7822
Å
晶胞参数 c
7.7822
Å
α 角
63.47
°
β 角
63.47
°
γ 角
63.47
°

组成

元素组成(原子分数)
组成信息
化学式
TiInTe8Rh3
Ti
1.00 · 7.7%
In
1.00 · 7.7%
Te
8.00 · 61.5%
Rh
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.4525
eV/atom
校正后总能量
-63.7343
eV
原始总能量
-63.7343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4117
eV
费米能级态密度
1.6314
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D8_8_spg160

分解产物

TiTe2 InTe5Rh3 InTe Te2Rh

计算时间

2025-01-19 11:28:06

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: agm021888872).

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 agm021888872
data_agm021888872
_cell_length_a     7.78219
_cell_length_b     7.78219
_cell_length_c     7.78219
_cell_angle_alpha  63.46900
_cell_angle_beta   63.46900
_cell_angle_gamma  63.46900
_cell_volume       358.83688
_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
  Ti1 Ti 0.40866 0.40866 0.40866 1.00000
  In1 In 0.98163 0.98163 0.98163 1.00000
  Te1 Te 0.13416 0.13416 0.13416 1.00000
  Te2 Te 0.56347 0.14724 0.14724 1.00000
  Te3 Te 0.14724 0.56347 0.14724 1.00000
  Te4 Te 0.14724 0.14724 0.56347 1.00000
  Te5 Te 0.60941 0.60941 0.60941 1.00000
  Te6 Te 0.12549 0.63657 0.63657 1.00000
  Te7 Te 0.63657 0.12549 0.63657 1.00000
  Te8 Te 0.63657 0.63657 0.12549 1.00000
  Rh1 Rh 0.86026 0.37373 0.37373 1.00000
  Rh2 Rh 0.37373 0.86026 0.37373 1.00000
  Rh3 Rh 0.37373 0.37373 0.86026 1.00000
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