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Be3SiRh3

Alexandria ALEX

Alex-ID: agm005990435 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Be3SiRh3
Alex-ID
agm005990435
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
172.28
ų
晶胞参数 a
5.5636
Å
晶胞参数 b
5.5636
Å
晶胞参数 c
5.5661
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.72
°

组成

元素组成（原子分数）
组成信息
化学式
Be3SiRh3
Be
6.00 · 42.9%
Si
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1407
eV/atom
形成能
-0.5900
eV/atom
校正后总能量
-85.5720
eV
原始总能量
-85.5720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0341
eV
费米能级态密度
4.2648
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Be2SiRh3 Be5Rh SiRh

计算时间

2023-08-07 17:57:16.166973

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: agm005990435).

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 agm005990435
data_agm005990435
_cell_length_a     5.56357
_cell_length_b     5.56357
_cell_length_c     5.56613
_cell_angle_alpha  90.00334
_cell_angle_beta   90.00334
_cell_angle_gamma  90.71855
_cell_volume       172.27654
_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
  Be1 Be 0.25008 0.25008 0.50164 1.00000
  Be2 Be 0.24368 0.75632 0.50000 1.00000
  Be3 Be 0.75632 0.24368 0.50000 1.00000
  Be4 Be 0.24713 0.75287 0.00000 1.00000
  Be5 Be 0.75287 0.24713 1.00000 1.00000
  Be6 Be 0.74992 0.74992 0.49836 1.00000
  Si1 Si 0.25750 0.25750 0.99851 1.00000
  Si2 Si 0.74250 0.74250 0.00149 1.00000
  Rh1 Rh 0.99993 0.99993 0.74785 1.00000
  Rh2 Rh 0.49976 0.00100 0.25266 1.00000
  Rh3 Rh 0.00100 0.49976 0.25266 1.00000
  Rh4 Rh 0.50024 0.99900 0.74734 1.00000
  Rh5 Rh 0.99900 0.50024 0.74734 1.00000
  Rh6 Rh 0.00007 0.00007 0.25215 1.00000
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