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Si4NiRh8

Alexandria ALEX

Alex-ID: agm097640164 · 空间群: Pm (#6)

基础信息

化学式
Si4NiRh8
Alex-ID
agm097640164
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
181.64
ų
晶胞参数 a
3.8575
Å
晶胞参数 b
7.1929
Å
晶胞参数 c
7.3381
Å
α 角
116.86
°
β 角
90.01
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Si4NiRh8
Si
4.00 · 30.8%
Ni
1.00 · 7.7%
Rh
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1740
eV/atom
形成能
-0.4939
eV/atom
校正后总能量
-92.7084
eV
原始总能量
-92.7084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
11.2485
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_240_spg12

分解产物

SiRh2 Ni

计算时间

2025-06-18 21:10:42

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: agm097640164).

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 agm097640164
data_agm097640164
_cell_length_a     3.85747
_cell_length_b     7.19293
_cell_length_c     7.33807
_cell_angle_alpha  116.86001
_cell_angle_beta   90.00793
_cell_angle_gamma  89.98319
_cell_volume       181.63943
_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 0.80706 0.10351 0.97707 1.00000
  Si2 Si 0.80793 0.98958 0.47874 1.00000
  Si3 Si 0.80774 0.48948 0.03011 1.00000
  Si4 Si 0.30779 0.52886 0.54665 1.00000
  Ni1 Ni 0.30726 0.92124 0.93120 1.00000
  Rh1 Rh 0.30777 0.14249 0.34005 1.00000
  Rh2 Rh 0.30834 0.12931 0.72842 1.00000
  Rh3 Rh 0.30767 0.72480 0.33880 1.00000
  Rh4 Rh 0.30767 0.56997 0.90992 1.00000
  Rh5 Rh 0.80774 0.40048 0.29229 1.00000
  Rh6 Rh 0.80784 0.36239 0.64189 1.00000
  Rh7 Rh 0.80758 0.85511 0.12688 1.00000
  Rh8 Rh 0.80762 0.78278 0.65799 1.00000
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