导航

HEAS Data Platform · 材料科学计算数据库

Na2FeO4

Alexandria ALEX

Alex-ID: agm005229683 · 空间群: P-1 (#2)

基础信息

化学式
Na2FeO4
Alex-ID
agm005229683
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
226.35
ų
晶胞参数 a
5.5098
Å
晶胞参数 b
5.7710
Å
晶胞参数 c
8.3482
Å
α 角
83.43
°
β 角
112.67
°
γ 角
112.37
°

组成

元素组成(原子分数)
组成信息
化学式
Na2FeO4
Na
4.00 · 28.6%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2332
eV/atom
形成能
-1.3907
eV/atom
校正后总能量
-81.3366
eV
原始总能量
-70.2523
eV

电子结构

间接带隙
1.3869
eV
直接带隙
1.3869
eV
费米能级态密度
-0.0004
总磁矩
3.9826
μB

其他信息

原型 ID

AB2C4_721_spg2

分解产物

NaFeO2 Na3O4 NaO4

计算时间

2023-05-06 19:50:12.360416

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: agm005229683).

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 agm005229683
data_agm005229683
_cell_length_a     5.50984
_cell_length_b     5.77103
_cell_length_c     8.34821
_cell_angle_alpha  83.42811
_cell_angle_beta   112.66542
_cell_angle_gamma  112.37102
_cell_volume       226.35418
_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 0.33063 0.72945 0.62389 1.00000
  Na2 Na 0.66937 0.27055 0.37611 1.00000
  Na3 Na 0.21005 0.23279 0.92448 1.00000
  Na4 Na 0.78995 0.76721 0.07552 1.00000
  Fe1 Fe 0.65237 0.29663 0.73846 1.00000
  Fe2 Fe 0.34763 0.70337 0.26154 1.00000
  O1 O 0.42077 0.51103 0.16818 1.00000
  O2 O 0.57923 0.48897 0.83182 1.00000
  O3 O 0.61896 0.83369 0.44093 1.00000
  O4 O 0.38104 0.16631 0.55907 1.00000
  O5 O 0.29429 0.93497 0.13024 1.00000
  O6 O 0.70571 0.06503 0.86976 1.00000
  O7 O 0.06022 0.56162 0.30966 1.00000
  O8 O 0.93978 0.43838 0.69034 1.00000
获取直接链接