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NaHo2RhO5

Alexandria ALEX

Alex-ID: agm005145683 · 空间群: P4/mbm (#127)

基础信息

化学式
NaHo2RhO5
Alex-ID
agm005145683
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
243.33
ų
晶胞参数 a
5.7471
Å
晶胞参数 b
6.5068
Å
晶胞参数 c
6.5068
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaHo2RhO5
Na
2.00 · 11.1%
Ho
4.00 · 22.2%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2009
eV/atom
形成能
-2.6941
eV/atom
校正后总能量
-133.7315
eV
原始总能量
-126.7086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
8.6211
总磁矩
4.0131
μB

其他信息

原型 ID

ABC2D5_70_spg127

分解产物

NaRhO2 Ho2O3

计算时间

2023-01-17 14:21:51.971614

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: agm005145683).

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 agm005145683
data_agm005145683
_cell_length_a     5.74711
_cell_length_b     6.50685
_cell_length_c     6.50685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.32703
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.67629 0.17629 1.00000
  Ho2 Ho 0.50000 0.17629 0.32371 1.00000
  Ho3 Ho 0.50000 0.82371 0.67629 1.00000
  Ho4 Ho 0.50000 0.32371 0.82371 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25696 0.13873 0.63873 1.00000
  O4 O 0.25696 0.86127 0.36127 1.00000
  O5 O 0.25696 0.36127 0.13873 1.00000
  O6 O 0.25696 0.63873 0.86127 1.00000
  O7 O 0.74304 0.13873 0.63873 1.00000
  O8 O 0.74304 0.63873 0.86127 1.00000
  O9 O 0.74304 0.86127 0.36127 1.00000
  O10 O 0.74304 0.36127 0.13873 1.00000
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