LiVOF3

Alexandria ALEX

Alex-ID: agm005233046 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

LiVOF3

Alex-ID

agm005233046

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

333.49

Å³

晶胞参数 a

5.1900

晶胞参数 b

5.4706

晶胞参数 c

12.8225

α 角

66.35

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

LiVOF3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0164

eV/atom

形成能

-2.9760

eV/atom

校正后总能量

-152.4331

原始总能量

-142.8959

电子结构

间接带隙

2.2292

直接带隙

2.2356

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3_856_spg7

分解产物

Li2VF6 Li3VF6 V4O9 LiVF4

计算时间

2023-05-09 21:20:30.162452

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: agm005233046).

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 agm005233046
data_agm005233046
_cell_length_a     5.19005
_cell_length_b     5.47058
_cell_length_c     12.82246
_cell_angle_alpha  66.35144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.48934
_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 0.76032 0.00178 0.74771 1.00000
  Li2 Li 0.23968 0.00178 0.24771 1.00000
  Li3 Li 0.75540 0.49965 0.74622 1.00000
  Li4 Li 0.24460 0.49965 0.24622 1.00000
  V1 V 0.46241 0.01889 0.50665 1.00000
  V2 V 0.53759 0.01889 0.00665 1.00000
  V3 V 0.99208 0.51538 0.48569 1.00000
  V4 V 0.00792 0.51538 0.98569 1.00000
  O1 O 0.26869 0.23867 0.53108 1.00000
  O2 O 0.73131 0.23867 0.03108 1.00000
  O3 O 0.91710 0.65939 0.84914 1.00000
  O4 O 0.08290 0.65939 0.34914 1.00000
  F1 F 0.62064 0.15340 0.84496 1.00000
  F2 F 0.23138 0.24730 0.96302 1.00000
  F3 F 0.37936 0.15340 0.34496 1.00000
  F4 F 0.76862 0.24730 0.46302 1.00000
  F5 F 0.88233 0.34026 0.64946 1.00000
  F6 F 0.11767 0.34026 0.14946 1.00000
  F7 F 0.31136 0.75227 0.97184 1.00000
  F8 F 0.68864 0.75227 0.47184 1.00000
  F9 F 0.19885 0.73692 0.54397 1.00000
  F10 F 0.59790 0.83607 0.66025 1.00000
  F11 F 0.80115 0.73692 0.04397 1.00000
  F12 F 0.40210 0.83607 0.16025 1.00000

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