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VFeCoO4

Alexandria ALEX

Alex-ID: agm005248048 · 空间群: Imma (#74)

基础信息

化学式
VFeCoO4
Alex-ID
agm005248048
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
157.31
ų
晶胞参数 a
6.0652
Å
晶胞参数 b
6.0652
Å
晶胞参数 c
6.0652
Å
α 角
120.34
°
β 角
120.04
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
VFeCoO4
V
2.00 · 14.3%
Fe
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0720
eV/atom
形成能
-1.8696
eV/atom
校正后总能量
-115.2508
eV
原始总能量
-97.0545
eV

电子结构

间接带隙
0.4721
eV
直接带隙
0.4721
eV
费米能级态密度
-0.0682
总磁矩
20.0002
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Fe2O3 V3Fe(CoO4)2 CoO

计算时间

2023-05-06 19:24:35.439184

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: agm005248048).

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 agm005248048
data_agm005248048
_cell_length_a     6.06522
_cell_length_b     6.06522
_cell_length_c     6.06522
_cell_angle_alpha  120.34262
_cell_angle_beta   120.03755
_cell_angle_gamma  89.67128
_cell_volume       157.31273
_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
  V1 V 0.61952 0.86952 0.75000 1.00000
  V2 V 0.38048 0.13048 0.25000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74742 0.73690 0.01052 1.00000
  O2 O 0.22638 0.73690 0.48948 1.00000
  O3 O 0.75113 0.73225 0.48112 1.00000
  O4 O 0.75113 0.27001 0.01888 1.00000
  O5 O 0.25258 0.26310 0.98948 1.00000
  O6 O 0.77362 0.26310 0.51052 1.00000
  O7 O 0.24887 0.26775 0.51888 1.00000
  O8 O 0.24887 0.72999 0.98112 1.00000
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