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Re(Ni2Rh)2

Alexandria ALEX

Alex-ID: agm005997723 · 空间群: P-1 (#2)

基础信息

化学式
Re(Ni2Rh)2
Alex-ID
agm005997723
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
175.00
ų
晶胞参数 a
4.9765
Å
晶胞参数 b
4.5444
Å
晶胞参数 c
8.0789
Å
α 角
106.62
°
β 角
91.57
°
γ 角
89.31
°

组成

元素组成(原子分数)
组成信息
化学式
Re(Ni2Rh)2
Re
2.00 · 14.3%
Ni
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-100.4944
eV
原始总能量
-100.4944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
22.8303
总磁矩
2.2705
μB

其他信息

原型 ID

AB2C4_1498_spg2

分解产物

ReRh2 Ni

计算时间

2023-10-14 12:06:36

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: agm005997723).

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 agm005997723
data_agm005997723
_cell_length_a     4.97646
_cell_length_b     4.54437
_cell_length_c     8.07886
_cell_angle_alpha  106.62069
_cell_angle_beta   91.57408
_cell_angle_gamma  89.30958
_cell_volume       175.00136
_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
  Re1 Re 0.10268 0.84403 0.85364 1.00000
  Re2 Re 0.89732 0.15597 0.14636 1.00000
  Ni1 Ni 0.46601 0.44269 0.71312 1.00000
  Ni2 Ni 0.40005 0.98760 0.14865 1.00000
  Ni3 Ni 0.59995 0.01240 0.85135 1.00000
  Ni4 Ni 0.96620 0.26556 0.71121 1.00000
  Ni5 Ni 0.67823 0.12360 0.42715 1.00000
  Ni6 Ni 0.03380 0.73444 0.28879 1.00000
  Ni7 Ni 0.53399 0.55731 0.28688 1.00000
  Ni8 Ni 0.32177 0.87640 0.57285 1.00000
  Rh1 Rh 0.25237 0.41534 0.99820 1.00000
  Rh2 Rh 0.74763 0.58466 0.00180 1.00000
  Rh3 Rh 0.81567 0.70267 0.57153 1.00000
  Rh4 Rh 0.18432 0.29733 0.42847 1.00000
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