LiV(PO3)4

Alexandria ALEX

Alex-ID: agm005276808 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiV(PO3)4

Alex-ID

agm005276808

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

445.13

Å³

晶胞参数 a

7.0060

晶胞参数 b

7.0060

晶胞参数 c

9.6374

α 角

88.70

β 角

88.70

γ 角

109.66

组成

元素组成（原子分数）

组成信息

化学式

LiV(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0345

eV/atom

形成能

-2.6348

eV/atom

校正后总能量

-279.1946

原始总能量

-258.9756

电子结构

间接带隙

2.1500

直接带隙

2.1680

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4D12_77_spg15

分解产物

LiV(PO3)4

计算时间

2024-10-15 22:39:22

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: agm005276808).

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 agm005276808
data_agm005276808
_cell_length_a     7.00597
_cell_length_b     7.00597
_cell_length_c     9.63738
_cell_angle_alpha  88.70251
_cell_angle_beta   88.70251
_cell_angle_gamma  109.65559
_cell_volume       445.13011
_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 0.82738 0.17262 0.25000 1.00000
  Li2 Li 0.17262 0.82738 0.75000 1.00000
  V1 V 0.11283 0.88717 0.25000 1.00000
  V2 V 0.88717 0.11283 0.75000 1.00000
  P1 P 0.73164 0.38296 0.96444 1.00000
  P2 P 0.26836 0.61704 0.03556 1.00000
  P3 P 0.61704 0.26836 0.53556 1.00000
  P4 P 0.38296 0.73164 0.46444 1.00000
  P5 P 0.19929 0.28041 0.47161 1.00000
  P6 P 0.71959 0.80071 0.02839 1.00000
  P7 P 0.80071 0.71959 0.52839 1.00000
  P8 P 0.28041 0.19929 0.97161 1.00000
  O1 O 0.73039 0.29642 0.10519 1.00000
  O2 O 0.85178 0.89420 0.14898 1.00000
  O3 O 0.70358 0.26961 0.39481 1.00000
  O4 O 0.78814 0.62720 0.96202 1.00000
  O5 O 0.35699 0.87016 0.34974 1.00000
  O6 O 0.14822 0.10580 0.85102 1.00000
  O7 O 0.05576 0.28453 0.58936 1.00000
  O8 O 0.29642 0.73039 0.60519 1.00000
  O9 O 0.50166 0.31256 0.90559 1.00000
  O10 O 0.31256 0.50166 0.40559 1.00000
  O11 O 0.71547 0.94424 0.91064 1.00000
  O12 O 0.37280 0.21186 0.53798 1.00000
  O13 O 0.64301 0.12984 0.65026 1.00000
  O14 O 0.12984 0.64301 0.15026 1.00000
  O15 O 0.49834 0.68744 0.09441 1.00000
  O16 O 0.21186 0.37280 0.03798 1.00000
  O17 O 0.94424 0.71547 0.41064 1.00000
  O18 O 0.87016 0.35699 0.84974 1.00000
  O19 O 0.10580 0.14822 0.35102 1.00000
  O20 O 0.68744 0.49834 0.59441 1.00000
  O21 O 0.26961 0.70358 0.89481 1.00000
  O22 O 0.89420 0.85178 0.64898 1.00000
  O23 O 0.62720 0.78814 0.46202 1.00000
  O24 O 0.28453 0.05576 0.08936 1.00000

获取直接链接