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Ni(RhO2)2

Alexandria ALEX

Alex-ID: agm003215134 · 空间群: I4_1md (#109)

基础信息

化学式
Ni(RhO2)2
Alex-ID
agm003215134
元素数
3
位点数
14
空间群
I4_1md (#109)
晶系
tetragonal
体积
160.38
ų
晶胞参数 a
6.0629
Å
晶胞参数 b
6.1725
Å
晶胞参数 c
6.0629
Å
α 角
120.58
°
β 角
87.93
°
γ 角
120.58
°

组成

元素组成(原子分数)
组成信息
化学式
Ni(RhO2)2
Ni
2.00 · 14.3%
Rh
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0602
eV/atom
形成能
-0.9863
eV/atom
校正后总能量
-94.4480
eV
原始总能量
-84.5016
eV

电子结构

间接带隙
0.7926
eV
直接带隙
0.8250
eV
费米能级态密度
-0.2533
总磁矩
4.0064
μB

其他信息

原型 ID

AB2C4_656_spg15

分解产物

RhO2 Ni

计算时间

2021-12-05 19:12:13.605454

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: agm003215134).

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 agm003215134
data_agm003215134
_cell_length_a     6.06289
_cell_length_b     6.17254
_cell_length_c     6.06289
_cell_angle_alpha  120.58433
_cell_angle_beta   87.92939
_cell_angle_gamma  120.58374
_cell_volume       160.38120
_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 0.13034 0.75000 0.86968 1.00000
  Ni2 Ni 0.88049 0.25000 0.11950 1.00000
  Rh1 Rh 0.50121 0.50124 0.00127 1.00000
  Rh2 Rh 0.49998 0.00123 0.50001 1.00000
  Rh3 Rh 0.50000 0.49877 0.50002 1.00000
  Rh4 Rh 0.99872 0.99876 0.49878 1.00000
  O1 O 0.74469 0.52223 0.25553 1.00000
  O2 O 0.72358 0.97068 0.71801 1.00000
  O3 O 0.74448 0.97777 0.25531 1.00000
  O4 O 0.25262 0.47072 0.74715 1.00000
  O5 O 0.72239 0.47775 0.73332 1.00000
  O6 O 0.26667 0.02225 0.27760 1.00000
  O7 O 0.28199 0.52933 0.27643 1.00000
  O8 O 0.25285 0.02928 0.74738 1.00000
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