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Na5Ni(RhO4)2

Alexandria ALEX

Alex-ID: agm020278910 · 空间群: C2 (#5)

基础信息

化学式
Na5Ni(RhO4)2
Alex-ID
agm020278910
元素数
4
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
181.60
ų
晶胞参数 a
6.4529
Å
晶胞参数 b
6.4529
Å
晶胞参数 c
5.4206
Å
α 角
73.05
°
β 角
106.95
°
γ 角
121.38
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Ni(RhO4)2
Na
5.00 · 31.3%
Ni
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-1.4728
eV/atom
校正后总能量
-90.3127
eV
原始总能量
-82.5304
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
10.7850
总磁矩
3.0826
μB

其他信息

原型 ID

AB2C5D8_53_spg5

分解产物

Na2RhO3 Na3Ni2RhO6 Na3RhO4

计算时间

2025-01-01 01:25:27

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: agm020278910).

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 agm020278910
data_agm020278910
_cell_length_a     6.45291
_cell_length_b     6.45291
_cell_length_c     5.42058
_cell_angle_alpha  73.05066
_cell_angle_beta   106.94934
_cell_angle_gamma  121.38465
_cell_volume       181.60193
_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
  Na1 Na 0.75522 0.24800 0.50405 1.00000
  Na2 Na 0.00148 0.49442 0.02220 1.00000
  Na3 Na 0.24800 0.75522 0.49595 1.00000
  Na4 Na 0.49442 0.00148 0.97780 1.00000
  Na5 Na 0.24704 0.24704 0.50000 1.00000
  Ni1 Ni 0.00044 0.00044 0.00000 1.00000
  Rh1 Rh 0.49347 0.49347 0.00000 1.00000
  Rh2 Rh 0.75482 0.75482 0.50000 1.00000
  O1 O 0.07346 0.86876 0.74565 1.00000
  O2 O 0.36982 0.15420 0.20378 1.00000
  O3 O 0.62515 0.42796 0.75425 1.00000
  O4 O 0.84433 0.64142 0.24184 1.00000
  O5 O 0.42796 0.62515 0.24575 1.00000
  O6 O 0.64142 0.84433 0.75816 1.00000
  O7 O 0.86876 0.07346 0.25435 1.00000
  O8 O 0.15420 0.36982 0.79622 1.00000
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