LiV2O3F

Alexandria ALEX

Alex-ID: agm005221085 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

LiV2O3F

Alex-ID

agm005221085

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

313.30

Å³

晶胞参数 a

7.9842

晶胞参数 b

7.9842

晶胞参数 c

7.9842

α 角

135.10

β 角

115.38

γ 角

82.12

组成

元素组成（原子分数）

组成信息

化学式

LiV2O3F

4.00 · 14.3%

8.00 · 28.6%

12.00 · 42.9%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.0730

eV/atom

形成能

-2.6152

eV/atom

校正后总能量

-219.0097

原始总能量

-197.1263

电子结构

间接带隙

1.5439

直接带隙

1.5861

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

ABC2D3_20_spg44

分解产物

V2O3 LiF

计算时间

2023-05-11 14:48:29.816570

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: agm005221085).

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 agm005221085
data_agm005221085
_cell_length_a     7.98424
_cell_length_b     7.98424
_cell_length_c     7.98424
_cell_angle_alpha  135.10348
_cell_angle_beta   115.38091
_cell_angle_gamma  82.12474
_cell_volume       313.30226
_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 0.27143 0.37685 0.89458 1.00000
  Li2 Li 0.51773 0.62315 0.89458 1.00000
  Li3 Li 0.98850 0.87206 0.11644 1.00000
  Li4 Li 0.24439 0.12794 0.11644 1.00000
  V1 V 0.48749 0.00000 0.48749 1.00000
  V2 V 0.23713 0.74808 0.48905 1.00000
  V3 V 0.74096 0.25192 0.48905 1.00000
  V4 V 0.62452 0.13114 0.00652 1.00000
  V5 V 0.87538 0.38200 0.00652 1.00000
  V6 V 0.87538 0.86886 0.49338 1.00000
  V7 V 0.62452 0.61800 0.49338 1.00000
  V8 V 0.01820 0.50000 0.51820 1.00000
  O1 O 0.38963 0.09329 0.73490 1.00000
  O2 O 0.64162 0.34528 0.73490 1.00000
  O3 O 0.38963 0.65472 0.29634 1.00000
  O4 O 0.64162 0.90671 0.29634 1.00000
  O5 O 0.74115 0.00000 0.74115 1.00000
  O6 O 0.98134 0.73287 0.24847 1.00000
  O7 O 0.51560 0.26713 0.24847 1.00000
  O8 O 0.76788 0.50000 0.26788 1.00000
  O9 O 0.85782 0.59945 0.70860 1.00000
  O10 O 0.85782 0.14922 0.25838 1.00000
  O11 O 0.10915 0.85078 0.70860 1.00000
  O12 O 0.10915 0.40055 0.25838 1.00000
  F1 F 0.25036 0.50000 0.75036 1.00000
  F2 F 0.50106 0.75480 0.74626 1.00000
  F3 F 0.99146 0.24520 0.74626 1.00000
  F4 F 0.24907 0.00000 0.24907 1.00000

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