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Li3V4ZnO12

Alexandria ALEX

Alex-ID: agm044796810 · 空间群: I222 (#23)

基础信息

化学式
Li3V4ZnO12
Alex-ID
agm044796810
元素数
4
位点数
20
空间群
I222 (#23)
晶系
orthorhombic
体积
335.11
ų
晶胞参数 a
8.2457
Å
晶胞参数 b
8.2457
Å
晶胞参数 c
9.8204
Å
α 角
53.45
°
β 角
126.55
°
γ 角
139.49
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V4ZnO12
Li
3.00 · 15.0%
V
4.00 · 20.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-2.3522
eV/atom
校正后总能量
-150.0362
eV
原始总能量
-134.8807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
3.5499
总磁矩
1.0000
μB

其他信息

原型 ID

AB3C4D12_113_spg5

分解产物

LiV2O5 LiVO3 LiVZnO4

计算时间

2024-12-28 05:00:17

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: agm044796810).

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 agm044796810
data_agm044796810
_cell_length_a     8.24572
_cell_length_b     8.24572
_cell_length_c     9.82044
_cell_angle_alpha  53.44965
_cell_angle_beta   126.55035
_cell_angle_gamma  139.49425
_cell_volume       335.11451
_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 0.99700 0.99700 0.50000 1.00000
  Li2 Li 0.49703 0.49703 0.50000 1.00000
  Li3 Li 0.50192 0.50192 0.00000 1.00000
  V1 V 0.41759 0.09832 0.90865 1.00000
  V2 V 0.90136 0.58216 0.41039 1.00000
  V3 V 0.09832 0.41759 0.09135 1.00000
  V4 V 0.58216 0.90136 0.58961 1.00000
  Zn1 Zn 0.00192 0.00192 0.00000 1.00000
  O1 O 0.32409 0.16700 0.97462 1.00000
  O2 O 0.83721 0.67960 0.18247 1.00000
  O3 O 0.32641 0.16723 0.68705 1.00000
  O4 O 0.82636 0.66782 0.47148 1.00000
  O5 O 0.16723 0.32641 0.31295 1.00000
  O6 O 0.66782 0.82636 0.52852 1.00000
  O7 O 0.28074 0.76325 0.00798 1.00000
  O8 O 0.23688 0.72078 0.51222 1.00000
  O9 O 0.76325 0.28074 0.99202 1.00000
  O10 O 0.72078 0.23688 0.48778 1.00000
  O11 O 0.16700 0.32409 0.02538 1.00000
  O12 O 0.67960 0.83721 0.81753 1.00000
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