LiV4OF11

Alexandria ALEX

Alex-ID: agm005238522 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV4OF11

Alex-ID

agm005238522

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

436.01

Å³

晶胞参数 a

5.2587

晶胞参数 b

5.4985

晶胞参数 c

17.3149

α 角

84.07

β 角

81.90

γ 角

61.69

组成

元素组成（原子分数）

组成信息

化学式

LiV4OF11

2.00 · 5.9%

8.00 · 23.5%

2.00 · 5.9%

22.00 · 64.7%

能量与稳定性

凸包上方能量

0.0437

eV/atom

形成能

-3.1137

eV/atom

校正后总能量

-223.8124

原始总能量

-208.9518

电子结构

间接带隙

0.6319

直接带隙

0.7440

费米能级态密度

-0.2126

总磁矩

16.0000

μB

其他信息

原型 ID

ABC4D11_15_spg1

分解产物

LiV3(OF3)2 VF3 LiVF4

计算时间

2024-10-15 19:22:50

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: agm005238522).

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 agm005238522
data_agm005238522
_cell_length_a     5.25873
_cell_length_b     5.49854
_cell_length_c     17.31488
_cell_angle_alpha  84.07315
_cell_angle_beta   81.89503
_cell_angle_gamma  61.69263
_cell_volume       436.01037
_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 0.28894 0.39173 0.06278 1.00000
  Li2 Li 0.63343 0.79637 0.92747 1.00000
  V1 V 0.23563 0.25390 0.24558 1.00000
  V2 V 0.11468 0.13352 0.62419 1.00000
  V3 V 0.02469 0.97777 0.99874 1.00000
  V4 V 0.49109 0.50630 0.49798 1.00000
  V5 V 0.37584 0.40683 0.87606 1.00000
  V6 V 0.65845 0.59698 0.13150 1.00000
  V7 V 0.74284 0.76188 0.74841 1.00000
  V8 V 0.86027 0.87884 0.37232 1.00000
  O1 O 0.03708 0.39665 0.15452 1.00000
  O2 O 0.31817 0.68936 0.93810 1.00000
  F1 F 0.03611 0.03025 0.28478 1.00000
  F2 F 0.03840 0.44174 0.69128 1.00000
  F3 F 0.27412 0.29607 0.53785 1.00000
  F4 F 0.47226 0.09167 0.33784 1.00000
  F5 F 0.24327 0.79584 0.08874 1.00000
  F6 F 0.25295 0.20706 0.97039 1.00000
  F7 F 0.24873 0.66506 0.41191 1.00000
  F8 F 0.46690 0.45439 0.21891 1.00000
  F9 F 0.20058 0.81273 0.56546 1.00000
  F10 F 0.46032 0.05745 0.82139 1.00000
  F11 F 0.69669 0.29412 0.06105 1.00000
  F12 F 0.78036 0.19139 0.43754 1.00000
  F13 F 0.54774 0.94143 0.17828 1.00000
  F14 F 0.52677 0.54653 0.78161 1.00000
  F15 F 0.72817 0.34820 0.58920 1.00000
  F16 F 0.80284 0.75357 0.02477 1.00000
  F17 F 0.78030 0.15297 0.91106 1.00000
  F18 F 0.50891 0.92801 0.66107 1.00000
  F19 F 0.69874 0.72056 0.46407 1.00000
  F20 F 0.93614 0.56611 0.31295 1.00000
  F21 F 0.95597 0.60555 0.84533 1.00000
  F22 F 0.95451 0.97439 0.71619 1.00000

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