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NiRhI5

Alexandria ALEX

Alex-ID: agm013239504 · 空间群: C2/c (#15)

基础信息

化学式
NiRhI5
Alex-ID
agm013239504
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
500.78
ų
晶胞参数 a
7.6269
Å
晶胞参数 b
7.6269
Å
晶胞参数 c
9.8534
Å
α 角
75.78
°
β 角
75.78
°
γ 角
106.59
°

组成

元素组成(原子分数)
组成信息
化学式
NiRhI5
Ni
2.00 · 14.3%
Rh
2.00 · 14.3%
I
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
-0.0926
eV/atom
校正后总能量
-43.0688
eV
原始总能量
-43.0688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
9.8795
总磁矩
3.9626
μB

其他信息

原型 ID

ABC5_221_spg15

分解产物

RhI3 NiI2

计算时间

2024-07-11 07:18:28.405310

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: agm013239504).

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 agm013239504
data_agm013239504
_cell_length_a     7.62693
_cell_length_b     7.62693
_cell_length_c     9.85343
_cell_angle_alpha  75.78293
_cell_angle_beta   75.78293
_cell_angle_gamma  106.59482
_cell_volume       500.78032
_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 0.69831 0.30169 0.75000 1.00000
  Ni2 Ni 0.30169 0.69831 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.90511 0.09489 0.25000 1.00000
  I2 I 0.09489 0.90511 0.75000 1.00000
  I3 I 0.62356 0.77080 0.05796 1.00000
  I4 I 0.22920 0.37644 0.44204 1.00000
  I5 I 0.33378 0.95966 0.36580 1.00000
  I6 I 0.04034 0.66622 0.13420 1.00000
  I7 I 0.66622 0.04034 0.63420 1.00000
  I8 I 0.95966 0.33378 0.86580 1.00000
  I9 I 0.77080 0.62356 0.55796 1.00000
  I10 I 0.37644 0.22920 0.94204 1.00000
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