导航

HEAS Data Platform · 材料科学计算数据库

Li2MnV4CoO12

Alexandria ALEX

Alex-ID: agm005265269 · 空间群: C2 (#5)

基础信息

化学式
Li2MnV4CoO12
Alex-ID
agm005265269
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
247.93
ų
晶胞参数 a
6.9596
Å
晶胞参数 b
6.9596
Å
晶胞参数 c
5.6895
Å
α 角
72.60
°
β 角
72.60
°
γ 角
76.71
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MnV4CoO12
Li
2.00 · 10.0%
Mn
1.00 · 5.0%
V
4.00 · 20.0%
Co
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-2.2761
eV/atom
校正后总能量
-161.6157
eV
原始总能量
-142.9054
eV

电子结构

间接带隙
1.4797
eV
直接带隙
1.4973
eV
费米能级态密度
-0.0001
总磁矩
10.0000
μB

其他信息

原型 ID

ABC2D4E12_5_spg5

分解产物

V2Co2O7 VO2 V3(CoO4)2 Mn2V2O7 Li3VO4

计算时间

2023-05-08 03:57:46.787550

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: agm005265269).

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 agm005265269
data_agm005265269
_cell_length_a     6.95964
_cell_length_b     6.95964
_cell_length_c     5.68950
_cell_angle_alpha  72.59987
_cell_angle_beta   72.59987
_cell_angle_gamma  76.71120
_cell_volume       247.93321
_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 0.27269 0.72731 0.50000 1.00000
  Li2 Li 0.71441 0.28559 0.00000 1.00000
  Mn1 Mn 0.90652 0.09348 0.50000 1.00000
  V1 V 0.61024 0.83884 0.95523 1.00000
  V2 V 0.81980 0.62548 0.48345 1.00000
  V3 V 0.16116 0.38976 0.04477 1.00000
  V4 V 0.37452 0.18020 0.51655 1.00000
  Co1 Co 0.07239 0.92761 0.00000 1.00000
  O1 O 0.79180 0.00920 0.90700 1.00000
  O2 O 0.35115 0.88853 0.06685 1.00000
  O3 O 0.98590 0.80102 0.39800 1.00000
  O4 O 0.70026 0.59508 0.81166 1.00000
  O5 O 0.11147 0.64885 0.93315 1.00000
  O6 O 0.64190 0.68529 0.30328 1.00000
  O7 O 0.40492 0.29974 0.18834 1.00000
  O8 O 0.97452 0.39816 0.42930 1.00000
  O9 O 0.31471 0.35810 0.69672 1.00000
  O10 O 0.99080 0.20820 0.09300 1.00000
  O11 O 0.60184 0.02548 0.57070 1.00000
  O12 O 0.19898 0.01410 0.60200 1.00000
获取直接链接