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NaFeO2

Alexandria ALEX

Alex-ID: agm075043698 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
NaFeO2
Alex-ID
agm075043698
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
129.43
ų
晶胞参数 a
16.5025
Å
晶胞参数 b
16.5025
Å
晶胞参数 c
16.5025
Å
α 角
10.49
°
β 角
10.49
°
γ 角
10.49
°

组成

元素组成（原子分数）
组成信息
化学式
NaFeO2
Na
3.00 · 25.0%
Fe
3.00 · 25.0%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1564
eV/atom
形成能
-1.7664
eV/atom
校正后总能量
-80.2907
eV
原始总能量
-67.8779
eV

电子结构

间接带隙
1.8675
eV
直接带隙
2.0102
eV
费米能级态密度
0.0000
总磁矩
-8.9995
μB

其他信息

原型 ID

ABC2_12435_spg8

分解产物

NaFeO2

计算时间

2025-01-19 23:15:35

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: agm075043698).

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 agm075043698
data_agm075043698
_cell_length_a     16.50251
_cell_length_b     16.50251
_cell_length_c     16.50251
_cell_angle_alpha  10.49239
_cell_angle_beta   10.49239
_cell_angle_gamma  10.49239
_cell_volume       129.43027
_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 0.25772 0.25772 0.25772 1.00000
  Na2 Na 0.03649 0.03649 0.03649 1.00000
  Na3 Na 0.48141 0.48141 0.48141 1.00000
  Fe1 Fe 0.75918 0.75918 0.75918 1.00000
  Fe2 Fe 0.53753 0.53753 0.53753 1.00000
  Fe3 Fe 0.64714 0.64714 0.64714 1.00000
  O1 O 0.89126 0.89126 0.89126 1.00000
  O2 O 0.33637 0.33637 0.33637 1.00000
  O3 O 0.11516 0.11516 0.11516 1.00000
  O4 O 0.95801 0.95801 0.95801 1.00000
  O5 O 0.18354 0.18354 0.18354 1.00000
  O6 O 0.40341 0.40341 0.40341 1.00000
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