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Si(H3Rh)2

Alexandria ALEX

Alex-ID: agm091490818 · 空间群: P-1 (#2)

基础信息

化学式
Si(H3Rh)2
Alex-ID
agm091490818
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
88.51
ų
晶胞参数 a
5.1101
Å
晶胞参数 b
3.9429
Å
晶胞参数 c
5.0276
Å
α 角
70.53
°
β 角
106.64
°
γ 角
108.94
°

组成

元素组成(原子分数)
组成信息
化学式
Si(H3Rh)2
Si
1.00 · 11.1%
H
6.00 · 66.7%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2589
eV/atom
形成能
-0.0051
eV/atom
校正后总能量
-39.6105
eV
原始总能量
-39.6105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2760
eV
费米能级态密度
0.5863
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_330_spg2

分解产物

SiH20 H8Rh3 Si2Rh3

计算时间

2025-06-13 14:41:33

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: agm091490818).

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 agm091490818
data_agm091490818
_cell_length_a     5.11007
_cell_length_b     3.94292
_cell_length_c     5.02765
_cell_angle_alpha  70.52782
_cell_angle_beta   106.64007
_cell_angle_gamma  108.94226
_cell_volume       88.51301
_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
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  H1 H 0.26622 0.41678 0.49186 1.00000
  H2 H 0.73378 0.58322 0.50814 1.00000
  H3 H 0.29680 0.92906 0.51556 1.00000
  H4 H 0.70320 0.07093 0.48444 1.00000
  H5 H 0.17941 0.10943 0.07785 1.00000
  H6 H 0.82058 0.89058 0.92215 1.00000
  Rh1 Rh 0.45599 0.32854 0.28216 1.00000
  Rh2 Rh 0.54402 0.67146 0.71784 1.00000
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