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TlH6Rh7

Alexandria ALEX

Alex-ID: agm006563154 · 空间群: P1 (#1)

基础信息

化学式
TlH6Rh7
Alex-ID
agm006563154
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
145.37
ų
晶胞参数 a
4.9050
Å
晶胞参数 b
4.9082
Å
晶胞参数 c
7.4204
Å
α 角
105.82
°
β 角
89.13
°
γ 角
121.15
°

组成

元素组成(原子分数)
组成信息
化学式
TlH6Rh7
Tl
1.00 · 7.1%
H
6.00 · 42.9%
Rh
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0842
eV/atom
形成能
0.0258
eV/atom
校正后总能量
-72.9037
eV
原始总能量
-72.9037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0509
eV
费米能级态密度
10.0757
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C7_124_spg1

分解产物

H8Rh3 Tl Rh

计算时间

2024-02-28 19:29:37.085287

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: agm006563154).

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 agm006563154
data_agm006563154
_cell_length_a     4.90495
_cell_length_b     4.90822
_cell_length_c     7.42038
_cell_angle_alpha  105.81611
_cell_angle_beta   89.12988
_cell_angle_gamma  121.14800
_cell_volume       145.37367
_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
  Tl1 Tl 0.18737 0.07476 0.99708 1.00000
  H1 H 0.43205 0.44480 0.46598 1.00000
  H2 H 0.06381 0.50195 0.81330 1.00000
  H3 H 0.11112 0.79124 0.50171 1.00000
  H4 H 0.69006 0.12263 0.16659 1.00000
  H5 H 0.22515 0.61356 0.16854 1.00000
  H6 H 0.51374 0.61693 0.78637 1.00000
  Rh1 Rh 0.47608 0.88908 0.67023 1.00000
  Rh2 Rh 0.72153 0.69794 0.33611 1.00000
  Rh3 Rh 0.04509 0.35487 0.34077 1.00000
  Rh4 Rh 0.85478 0.40079 0.00338 1.00000
  Rh5 Rh 0.79527 0.53927 0.66796 1.00000
  Rh6 Rh 0.13264 0.20842 0.66303 1.00000
  Rh7 Rh 0.38682 0.01480 0.32552 1.00000
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