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Ac3Si2Rh7

Alexandria ALEX

Alex-ID: agm024953227 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac3Si2Rh7
Alex-ID
agm024953227
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
228.13
ų
晶胞参数 a
8.7577
Å
晶胞参数 b
8.7577
Å
晶胞参数 c
8.7577
Å
α 角
37.96
°
β 角
37.96
°
γ 角
37.96
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Si2Rh7
Ac
3.00 · 25.0%
Si
2.00 · 16.7%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8060
eV/atom
校正后总能量
-84.3030
eV
原始总能量
-84.3030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0966
eV
费米能级态密度
7.9420
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Ac3Si2Rh7

计算时间

2024-11-13 16:26:02.049584

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: agm024953227).

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 agm024953227
data_agm024953227
_cell_length_a     8.75772
_cell_length_b     8.75772
_cell_length_c     8.75772
_cell_angle_alpha  37.96099
_cell_angle_beta   37.96099
_cell_angle_gamma  37.96099
_cell_volume       228.12544
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.85769 0.85769 0.85769 1.00000
  Ac3 Ac 0.14231 0.14231 0.14231 1.00000
  Si1 Si 0.66781 0.66781 0.66781 1.00000
  Si2 Si 0.33219 0.33219 0.33219 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.43093 0.43093 0.92227 1.00000
  Rh3 Rh 0.43093 0.92227 0.43093 1.00000
  Rh4 Rh 0.92227 0.43093 0.43093 1.00000
  Rh5 Rh 0.56907 0.56907 0.07773 1.00000
  Rh6 Rh 0.07773 0.56907 0.56907 1.00000
  Rh7 Rh 0.56907 0.07773 0.56907 1.00000
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