LiV(PO4)2

Alexandria ALEX

Alex-ID: agm005219554 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

LiV(PO4)2

Alex-ID

agm005219554

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

274.97

Å³

晶胞参数 a

4.8887

晶胞参数 b

5.7665

晶胞参数 c

9.7540

α 角

90.00

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

LiV(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1197

eV/atom

形成能

-2.4680

eV/atom

校正后总能量

-182.2675

原始总能量

-167.6668

电子结构

间接带隙

0.8655

直接带隙

0.9705

费米能级态密度

-0.1339

总磁矩

0.0002

μB

其他信息

原型 ID

ABC2D8_60_spg11

分解产物

VPO5 LiPO3

计算时间

2023-05-09 19:46:23.781212

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: agm005219554).

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 agm005219554
data_agm005219554
_cell_length_a     4.88870
_cell_length_b     5.76652
_cell_length_c     9.75398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.97256
_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 0.33443 0.50000 0.28625 1.00000
  Li2 Li 0.66557 0.50000 0.78625 1.00000
  V1 V 0.81426 0.00000 0.23153 1.00000
  V2 V 0.18574 0.00000 0.73153 1.00000
  P1 P 0.39364 0.00000 0.40799 1.00000
  P2 P 0.60636 0.00000 0.90799 1.00000
  P3 P 0.81520 0.50000 0.08874 1.00000
  P4 P 0.18480 0.50000 0.58874 1.00000
  O1 O 0.55553 0.79838 0.33724 1.00000
  O2 O 0.44447 0.79838 0.83724 1.00000
  O3 O 0.58587 0.00000 0.06449 1.00000
  O4 O 0.41413 0.00000 0.56449 1.00000
  O5 O 0.08794 0.00000 0.36590 1.00000
  O6 O 0.91206 0.00000 0.86590 1.00000
  O7 O 0.55553 0.20162 0.33724 1.00000
  O8 O 0.44447 0.20162 0.83724 1.00000
  O9 O 0.95511 0.27701 0.16559 1.00000
  O10 O 0.04489 0.27701 0.66559 1.00000
  O11 O 0.51473 0.50000 0.11531 1.00000
  O12 O 0.48527 0.50000 0.61531 1.00000
  O13 O 0.08910 0.50000 0.44290 1.00000
  O14 O 0.91090 0.50000 0.94290 1.00000
  O15 O 0.95511 0.72299 0.16559 1.00000
  O16 O 0.04489 0.72299 0.66559 1.00000

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