Li3V(H6O5)2

Alexandria ALEX

Alex-ID: agm005283633 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Li3V(H6O5)2

Alex-ID

agm005283633

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

239.44

Å³

晶胞参数 a

6.3255

晶胞参数 b

6.3255

晶胞参数 c

6.3255

α 角

100.19

β 角

100.19

γ 角

100.19

组成

元素组成（原子分数）

组成信息

化学式

Li3V(H6O5)2

3.00 · 11.5%

1.00 · 3.8%

12.00 · 46.2%

10.00 · 38.5%

能量与稳定性

凸包上方能量

0.0074

eV/atom

形成能

-1.7200

eV/atom

校正后总能量

-148.0381

原始总能量

-139.3332

电子结构

间接带隙

4.1123

直接带隙

4.1302

费米能级态密度

0.0000

总磁矩

0.0892

μB

其他信息

原型 ID

AB3C10D12_3_spg146

分解产物

Li3VO4 H2O

计算时间

2023-05-10 12:27:23.499787

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: agm005283633).

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 agm005283633
data_agm005283633
_cell_length_a     6.32548
_cell_length_b     6.32548
_cell_length_c     6.32548
_cell_angle_alpha  100.18939
_cell_angle_beta   100.18939
_cell_angle_gamma  100.18939
_cell_volume       239.44279
_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 0.81497 0.96008 0.55010 1.00000
  Li2 Li 0.55010 0.81497 0.96008 1.00000
  Li3 Li 0.96008 0.55010 0.81497 1.00000
  V1 V 0.34076 0.34076 0.34076 1.00000
  H1 H 0.79079 0.55896 0.43294 1.00000
  H2 H 0.43294 0.79079 0.55896 1.00000
  H3 H 0.55896 0.43294 0.79079 1.00000
  H4 H 0.04790 0.65104 0.47651 1.00000
  H5 H 0.47651 0.04790 0.65104 1.00000
  H6 H 0.65104 0.47651 0.04790 1.00000
  H7 H 0.90224 0.05830 0.20091 1.00000
  H8 H 0.20091 0.90224 0.05830 1.00000
  H9 H 0.05830 0.20091 0.90224 1.00000
  H10 H 0.69452 0.15347 0.24803 1.00000
  H11 H 0.24803 0.69452 0.15347 1.00000
  H12 H 0.15347 0.24803 0.69452 1.00000
  O1 O 0.37397 0.26103 0.59292 1.00000
  O2 O 0.59292 0.37397 0.26103 1.00000
  O3 O 0.26103 0.59292 0.37397 1.00000
  O4 O 0.14241 0.14241 0.14241 1.00000
  O5 O 0.91535 0.67142 0.53945 1.00000
  O6 O 0.53945 0.91535 0.67142 1.00000
  O7 O 0.67142 0.53945 0.91535 1.00000
  O8 O 0.75302 0.01380 0.23606 1.00000
  O9 O 0.23606 0.75302 0.01380 1.00000
  O10 O 0.01380 0.23606 0.75302 1.00000

获取直接链接