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SiNi3Rh4

Alexandria ALEX

Alex-ID: agm006076552 · 空间群: I4/mmm (#139)

基础信息

化学式
SiNi3Rh4
Alex-ID
agm006076552
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
102.06
ų
晶胞参数 a
3.9244
Å
晶胞参数 b
3.9243
Å
晶胞参数 c
7.1848
Å
α 角
105.85
°
β 角
105.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SiNi3Rh4
Ni
3.00 · 37.5%
Si
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-0.1931
eV/atom
校正后总能量
-53.7249
eV
原始总能量
-53.7249
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
9.6140
总磁矩
1.8416
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

SiRh2 Rh Ni

计算时间

2023-10-20 03:45:25

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: agm006076552).

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 agm006076552
data_agm006076552
_cell_length_a     3.92438
_cell_length_b     3.92427
_cell_length_c     7.18481
_cell_angle_alpha  105.84792
_cell_angle_beta   105.84896
_cell_angle_gamma  90.00000
_cell_volume       102.06316
_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
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.75308 0.25279 0.50616 1.00000
  Ni3 Ni 0.24692 0.74721 0.49384 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38051 0.38064 0.76102 1.00000
  Rh2 Rh 0.61949 0.61936 0.23898 1.00000
  Rh3 Rh 0.11949 0.11960 0.23898 1.00000
  Rh4 Rh 0.88051 0.88040 0.76102 1.00000
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