导航

HEAS Data Platform · 材料科学计算数据库

Er2VFeO6

Alexandria ALEX

Alex-ID: agm005291015 · 空间群: P2_1/c (#14)

基础信息

化学式
Er2VFeO6
Alex-ID
agm005291015
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
221.69
ų
晶胞参数 a
5.6547
Å
晶胞参数 b
5.2149
Å
晶胞参数 c
9.1620
Å
α 角
55.14
°
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
Er2VFeO6
Er
4.00 · 20.0%
V
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1579
eV/atom
形成能
-2.9824
eV/atom
校正后总能量
-172.5609
eV
原始总能量
-155.3034
eV

电子结构

间接带隙
1.3039
eV
直接带隙
1.4628
eV
费米能级态密度
-0.0002
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D6_406_spg14

分解产物

ErVO4 V2FeO4 Er2O3 FeO

计算时间

2023-05-08 13:15:15.310020

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: agm005291015).

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 agm005291015
data_agm005291015
_cell_length_a     5.65475
_cell_length_b     5.21486
_cell_length_c     9.16204
_cell_angle_alpha  55.13745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.68711
_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
  Er1 Er 0.07481 0.77276 0.25075 1.00000
  Er2 Er 0.57481 0.22724 0.24925 1.00000
  Er3 Er 0.92519 0.22724 0.74925 1.00000
  Er4 Er 0.42519 0.77276 0.75075 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.45740 0.63165 0.25216 1.00000
  O2 O 0.95740 0.36835 0.24784 1.00000
  O3 O 0.54260 0.36835 0.74784 1.00000
  O4 O 0.04260 0.63165 0.75216 1.00000
  O5 O 0.31227 0.86504 0.44153 1.00000
  O6 O 0.81227 0.13496 0.05847 1.00000
  O7 O 0.69362 0.74617 0.94196 1.00000
  O8 O 0.19362 0.25383 0.55804 1.00000
  O9 O 0.68773 0.13496 0.55847 1.00000
  O10 O 0.18773 0.86504 0.94153 1.00000
  O11 O 0.30638 0.25383 0.05804 1.00000
  O12 O 0.80638 0.74617 0.44196 1.00000
获取直接链接