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K2VFeO4

Alexandria ALEX

Alex-ID: agm004768614 · 空间群: Fddd (#70)

基础信息

化学式
K2VFeO4
Alex-ID
agm004768614
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
296.62
ų
晶胞参数 a
4.9267
Å
晶胞参数 b
6.4023
Å
晶胞参数 c
10.4820
Å
α 角
84.81
°
β 角
76.41
°
γ 角
67.37
°

组成

元素组成(原子分数)
组成信息
化学式
K2VFeO4
K
4.00 · 25.0%
V
2.00 · 12.5%
Fe
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2404
eV/atom
形成能
-1.9041
eV/atom
校正后总能量
-109.7018
eV
原始总能量
-95.2535
eV

电子结构

间接带隙
1.2485
eV
直接带隙
1.5772
eV
费米能级态密度
-0.0040
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D4_363_spg70

分解产物

V2FeO4 K3VO4 Fe FeO

计算时间

2022-07-18 21:05:51.401628

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: agm004768614).

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 agm004768614
data_agm004768614
_cell_length_a     4.92667
_cell_length_b     6.40227
_cell_length_c     10.48204
_cell_angle_alpha  84.81220
_cell_angle_beta   76.40807
_cell_angle_gamma  67.37118
_cell_volume       296.62400
_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
  K1 K 0.17284 0.00000 0.65432 1.00000
  K2 K 0.82716 1.00000 0.34568 1.00000
  K3 K 0.57716 0.50000 0.84568 1.00000
  K4 K 0.92284 0.50000 0.15432 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31694 0.82118 0.09767 1.00000
  O2 O 0.23579 0.17882 0.90233 1.00000
  O3 O 0.86188 0.82118 0.90233 1.00000
  O4 O 0.58539 0.17882 0.09767 1.00000
  O5 O 0.43306 0.67882 0.40233 1.00000
  O6 O 0.51421 0.32118 0.59767 1.00000
  O7 O 0.88812 0.67882 0.59767 1.00000
  O8 O 0.16461 0.32118 0.40233 1.00000
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