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Na5Fe4RhO10

Alexandria ALEX

Alex-ID: agm010771103 · 空间群: P-1 (#2)

基础信息

化学式
Na5Fe4RhO10
Alex-ID
agm010771103
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
221.70
ų
晶胞参数 a
5.3562
Å
晶胞参数 b
6.4541
Å
晶胞参数 c
7.1415
Å
α 角
106.42
°
β 角
96.96
°
γ 角
106.39
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Fe4RhO10
Na
5.00 · 25.0%
Fe
4.00 · 20.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0845
eV/atom
形成能
-1.7517
eV/atom
校正后总能量
-132.4132
eV
原始总能量
-114.4583
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
6.5122
总磁矩
15.9712
μB

其他信息

原型 ID

AB4C5D10_23_spg2

分解产物

Na4Fe3RhO8 NaFeO2

计算时间

2024-12-28 08:16:16

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: agm010771103).

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 agm010771103
data_agm010771103
_cell_length_a     5.35618
_cell_length_b     6.45413
_cell_length_c     7.14148
_cell_angle_alpha  106.42314
_cell_angle_beta   96.96049
_cell_angle_gamma  106.38797
_cell_volume       221.70137
_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 0.20428 0.90285 0.40106 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.79572 0.09715 0.59894 1.00000
  Na4 Na 0.60544 0.70177 0.19783 1.00000
  Na5 Na 0.39456 0.29823 0.80217 1.00000
  Fe1 Fe 0.20134 0.40261 0.40238 1.00000
  Fe2 Fe 0.39744 0.79480 0.79503 1.00000
  Fe3 Fe 0.60256 0.20520 0.20497 1.00000
  Fe4 Fe 0.79866 0.59739 0.59762 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50350 0.28180 0.48573 1.00000
  O2 O 0.30123 0.88690 0.07636 1.00000
  O3 O 0.09980 0.47493 0.67782 1.00000
  O4 O 0.91603 0.07794 0.28242 1.00000
  O5 O 0.71436 0.67509 0.88116 1.00000
  O6 O 0.90020 0.52507 0.32218 1.00000
  O7 O 0.69877 0.11310 0.92364 1.00000
  O8 O 0.49650 0.71820 0.51427 1.00000
  O9 O 0.28564 0.32491 0.11884 1.00000
  O10 O 0.08397 0.92206 0.71758 1.00000
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