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Li3V5O12

Alexandria ALEX

Alex-ID: agm005284604 · 空间群: P1 (#1)

基础信息

化学式
Li3V5O12
Alex-ID
agm005284604
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
200.03
ų
晶胞参数 a
5.0503
Å
晶胞参数 b
5.3672
Å
晶胞参数 c
7.4139
Å
α 角
95.44
°
β 角
90.46
°
γ 角
90.65
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V5O12
Li
3.00 · 15.0%
V
5.00 · 25.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
-2.4161
eV/atom
校正后总能量
-159.1558
eV
原始总能量
-142.3184
eV

电子结构

间接带隙
0.7425
eV
直接带隙
0.8462
eV
费米能级态密度
-0.1551
总磁矩
4.0000
μB

其他信息

原型 ID

A3B5C12_28_spg1

分解产物

Li3VO4 VO2

计算时间

2023-05-08 02:21:42.057941

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: agm005284604).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005284604
data_agm005284604
_cell_length_a     5.05030
_cell_length_b     5.36718
_cell_length_c     7.41395
_cell_angle_alpha  95.44318
_cell_angle_beta   90.46471
_cell_angle_gamma  90.64538
_cell_volume       200.03398
_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 0.50582 0.06665 0.21118 1.00000
  Li2 Li 0.00545 0.56900 0.21770 1.00000
  Li3 Li 0.49417 0.06717 0.71370 1.00000
  V1 V 0.00492 0.01144 0.99660 1.00000
  V2 V 0.48910 0.48887 0.49872 1.00000
  V3 V 0.99453 0.99947 0.48159 1.00000
  V4 V 0.51061 0.50404 0.00993 1.00000
  V5 V 0.99958 0.59321 0.71357 1.00000
  O1 O 0.28691 0.77747 0.58924 1.00000
  O2 O 0.12394 0.96450 0.26446 1.00000
  O3 O 0.30919 0.15529 0.95995 1.00000
  O4 O 0.17920 0.27764 0.58628 1.00000
  O5 O 0.81299 0.26810 0.07743 1.00000
  O6 O 0.38710 0.46317 0.26797 1.00000
  O7 O 0.63410 0.45994 0.75603 1.00000
  O8 O 0.17535 0.65100 0.95093 1.00000
  O9 O 0.82721 0.66361 0.46934 1.00000
  O10 O 0.69497 0.77235 0.07937 1.00000
  O11 O 0.87105 0.95875 0.77410 1.00000
  O12 O 0.69382 0.14754 0.45231 1.00000
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