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Na5Ni2Rh3O10

Alexandria ALEX

Alex-ID: agm010770397 · 空间群: P-1 (#2)

基础信息

化学式
Na5Ni2Rh3O10
Alex-ID
agm010770397
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
220.57
ų
晶胞参数 a
5.3677
Å
晶胞参数 b
6.3898
Å
晶胞参数 c
7.1022
Å
α 角
104.96
°
β 角
97.15
°
γ 角
106.41
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Ni2Rh3O10
Na
5.00 · 25.0%
Ni
2.00 · 10.0%
Rh
3.00 · 15.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-1.4315
eV/atom
校正后总能量
-118.4301
eV
原始总能量
-107.0792
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
10.5870
总磁矩
6.0958
μB

其他信息

原型 ID

A2B3C5D10_43_spg2

分解产物

Na3Ni(RhO3)2 Na2NiRhO4

计算时间

2024-11-02 05:13:24.827553

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: agm010770397).

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 agm010770397
data_agm010770397
_cell_length_a     5.36771
_cell_length_b     6.38983
_cell_length_c     7.10219
_cell_angle_alpha  104.95984
_cell_angle_beta   97.14782
_cell_angle_gamma  106.41391
_cell_volume       220.56969
_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 0.90101 0.79884 0.30344 1.00000
  Na2 Na 0.70475 0.40113 0.90153 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.29525 0.59887 0.09847 1.00000
  Na5 Na 0.09899 0.20116 0.69656 1.00000
  Ni1 Ni 0.90225 0.30496 0.30469 1.00000
  Ni2 Ni 0.09775 0.69504 0.69531 1.00000
  Rh1 Rh 0.70041 0.90066 0.90046 1.00000
  Rh2 Rh 0.29959 0.09934 0.09954 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.21536 0.17913 0.38050 1.00000
  O2 O 0.00559 0.78367 0.98530 1.00000
  O3 O 0.79590 0.37680 0.58230 1.00000
  O4 O 0.60207 0.97539 0.17531 1.00000
  O5 O 0.41703 0.57936 0.78073 1.00000
  O6 O 0.58297 0.42064 0.21927 1.00000
  O7 O 0.39793 0.02461 0.82469 1.00000
  O8 O 0.20410 0.62320 0.41770 1.00000
  O9 O 0.99441 0.21633 0.01470 1.00000
  O10 O 0.78464 0.82087 0.61950 1.00000
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