导航

HEAS Data Platform · 材料科学计算数据库

K2NaFeOF5

Alexandria ALEX

Alex-ID: agm002176397 · 空间群: I4mm (#107)

基础信息

化学式
K2NaFeOF5
Alex-ID
agm002176397
元素数
5
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
147.85
ų
晶胞参数 a
5.9724
Å
晶胞参数 b
5.9177
Å
晶胞参数 c
5.9724
Å
α 角
59.69
°
β 角
90.00
°
γ 角
120.31
°

组成

元素组成(原子分数)
组成信息
化学式
K2NaFeOF5
Na
1.00 · 10.0%
K
2.00 · 20.0%
Fe
1.00 · 10.0%
O
1.00 · 10.0%
F
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1221
eV/atom
形成能
-2.6667
eV/atom
校正后总能量
-50.7136
eV
原始总能量
-47.2783
eV

电子结构

间接带隙
0.7412
eV
直接带隙
0.9303
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD2E5_0_spg107

分解产物

KO4 K2NaFeF6 KF Fe2O3 NaF

计算时间

2018-06-09 14:08:26

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: agm002176397).

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 agm002176397
data_agm002176397
_cell_length_a     5.97237
_cell_length_b     5.91775
_cell_length_c     5.97238
_cell_angle_alpha  59.68706
_cell_angle_beta   90.00000
_cell_angle_gamma  120.30582
_cell_volume       147.85047
_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 0.49697 0.99393 0.50303 1.00000
  K1 K 0.74773 0.49546 0.75229 1.00000
  K2 K 0.24773 0.49546 0.25230 1.00000
  Fe1 Fe 0.98885 0.97771 0.01115 1.00000
  O1 O 0.78351 0.56702 0.21654 1.00000
  F1 F 0.77104 0.00636 0.76465 1.00000
  F2 F 0.77101 0.00635 0.22897 1.00000
  F3 F 0.23533 0.00636 0.76465 1.00000
  F4 F 0.23534 0.00635 0.22897 1.00000
  F5 F 0.22249 0.44497 0.77748 1.00000
获取直接链接