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LiV2FeO6

Alexandria ALEX

Alex-ID: agm005274602 · 空间群: C2/c (#15)

基础信息

化学式
LiV2FeO6
Alex-ID
agm005274602
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
237.33
ų
晶胞参数 a
6.9254
Å
晶胞参数 b
6.9254
Å
晶胞参数 c
5.6063
Å
α 角
71.61
°
β 角
71.61
°
γ 角
73.86
°

组成

元素组成(原子分数)
组成信息
化学式
LiV2FeO6
Li
2.00 · 10.0%
V
4.00 · 20.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
-2.2652
eV/atom
校正后总能量
-162.0307
eV
原始总能量
-141.4092
eV

电子结构

间接带隙
1.5949
eV
直接带隙
1.5949
eV
费米能级态密度
0.0000
总磁矩
14.0000
μB

其他信息

原型 ID

ABC2D6_83_spg5

分解产物

VO2 V2Fe2O7 Li3VO4 V3O5

计算时间

2023-05-08 05:43:00.541524

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: agm005274602).

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 agm005274602
data_agm005274602
_cell_length_a     6.92539
_cell_length_b     6.92539
_cell_length_c     5.60626
_cell_angle_alpha  71.61354
_cell_angle_beta   71.61354
_cell_angle_gamma  73.86472
_cell_volume       237.33013
_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
  Li1 Li 0.69872 0.30128 0.75000 1.00000
  Li2 Li 0.30128 0.69872 0.25000 1.00000
  V1 V 0.83340 0.63519 0.16403 1.00000
  V2 V 0.63519 0.83340 0.66403 1.00000
  V3 V 0.36481 0.16660 0.33597 1.00000
  V4 V 0.16660 0.36481 0.83597 1.00000
  Fe1 Fe 0.92415 0.07585 0.25000 1.00000
  Fe2 Fe 0.07585 0.92415 0.75000 1.00000
  O1 O 0.01648 0.80174 0.14601 1.00000
  O2 O 0.96636 0.35851 0.20794 1.00000
  O3 O 0.80174 0.01648 0.64601 1.00000
  O4 O 0.61092 0.69705 0.03432 1.00000
  O5 O 0.64149 0.03364 0.29206 1.00000
  O6 O 0.69705 0.61092 0.53432 1.00000
  O7 O 0.30295 0.38908 0.46568 1.00000
  O8 O 0.35851 0.96636 0.70794 1.00000
  O9 O 0.38908 0.30295 0.96568 1.00000
  O10 O 0.19826 0.98352 0.35399 1.00000
  O11 O 0.03364 0.64149 0.79206 1.00000
  O12 O 0.98352 0.19826 0.85399 1.00000
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