K2V2FeO7

Alexandria ALEX

Alex-ID: agm033753393 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

K2V2FeO7

Alex-ID

agm033753393

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

430.85

Å³

晶胞参数 a

8.7514

晶胞参数 b

8.7514

晶胞参数 c

5.6256

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2V2FeO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3437

eV/atom

校正后总能量

-183.4727

原始总能量

-161.4466

电子结构

间接带隙

2.1926

直接带隙

2.2104

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D7_2_spg18

分解产物

K2V2FeO7

计算时间

2025-02-06 06:29:08

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: agm033753393).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033753393
data_agm033753393
_cell_length_a     8.75135
_cell_length_b     8.75135
_cell_length_c     5.62564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.84593
_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 0.83708 0.66292 0.98855 1.00000
  K2 K 0.33708 0.83708 0.01145 1.00000
  K3 K 0.16292 0.33708 0.98855 1.00000
  K4 K 0.66292 0.16292 0.01145 1.00000
  V1 V 0.36033 0.13967 0.54547 1.00000
  V2 V 0.13967 0.63967 0.45453 1.00000
  V3 V 0.63967 0.86033 0.54547 1.00000
  V4 V 0.86033 0.36033 0.45453 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.34534 1.00000
  O2 O 0.50000 0.00000 0.65466 1.00000
  O3 O 0.14169 0.64169 0.75332 1.00000
  O4 O 0.64169 0.85831 0.24668 1.00000
  O5 O 0.85831 0.35831 0.75332 1.00000
  O6 O 0.35831 0.14169 0.24668 1.00000
  O7 O 0.08915 0.81639 0.33663 1.00000
  O8 O 0.58915 0.68361 0.66337 1.00000
  O9 O 0.91085 0.18361 0.33663 1.00000
  O10 O 0.41085 0.31639 0.66337 1.00000
  O11 O 0.18361 0.08915 0.66337 1.00000
  O12 O 0.68361 0.41085 0.33663 1.00000
  O13 O 0.81639 0.91085 0.66337 1.00000
  O14 O 0.31639 0.58915 0.33663 1.00000

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