Li2MnV4O14

Alexandria ALEX

Alex-ID: agm005252121 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2MnV4O14

Alex-ID

agm005252121

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

289.07

Å³

晶胞参数 a

10.5493

晶胞参数 b

10.5493

晶胞参数 c

7.7025

α 角

86.61

β 角

86.61

γ 角

19.75

组成

元素组成（原子分数）

组成信息

化学式

Li2MnV4O14

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.2464

eV/atom

形成能

-1.9752

eV/atom

校正后总能量

-160.3666

原始总能量

-142.1257

电子结构

间接带隙

0.0000

直接带隙

0.0477

费米能级态密度

3.2101

总磁矩

7.4957

μB

其他信息

原型 ID

AB2C4D14_34_spg12

分解产物

V2O5 Mn2V4O13 LiVO3 LiO8

计算时间

2023-05-08 23:43:10.840332

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: agm005252121).

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 agm005252121
data_agm005252121
_cell_length_a     10.54929
_cell_length_b     10.54929
_cell_length_c     7.70254
_cell_angle_alpha  86.61498
_cell_angle_beta   86.61498
_cell_angle_gamma  19.74527
_cell_volume       289.07366
_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 0.76735 0.76735 0.15682 1.00000
  Li2 Li 0.23265 0.23265 0.84318 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.89639 0.89639 0.38478 1.00000
  V2 V 0.10361 0.10361 0.61522 1.00000
  V3 V 0.40498 0.40498 0.71172 1.00000
  V4 V 0.59502 0.59502 0.28828 1.00000
  O1 O 0.81819 0.81819 0.36859 1.00000
  O2 O 0.18181 0.18181 0.63141 1.00000
  O3 O 0.41489 0.41489 0.44889 1.00000
  O4 O 0.58511 0.58511 0.55111 1.00000
  O5 O 0.91804 0.91804 0.64265 1.00000
  O6 O 0.08196 0.08196 0.35735 1.00000
  O7 O 0.93183 0.93183 0.17705 1.00000
  O8 O 0.06817 0.06817 0.82295 1.00000
  O9 O 0.45758 0.45758 0.87946 1.00000
  O10 O 0.54242 0.54242 0.12054 1.00000
  O11 O 0.32923 0.32923 0.79220 1.00000
  O12 O 0.67077 0.67077 0.20780 1.00000
  O13 O 0.71174 0.71174 0.92787 1.00000
  O14 O 0.28826 0.28826 0.07213 1.00000

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