LiV3Zn2O8

Alexandria ALEX

Alex-ID: agm005256350 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiV3Zn2O8

Alex-ID

agm005256350

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

302.04

Å³

晶胞参数 a

5.9635

晶胞参数 b

5.9635

晶胞参数 c

10.4141

α 角

72.89

β 角

72.89

γ 角

60.14

组成

元素组成（原子分数）

组成信息

化学式

LiV3Zn2O8

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-2.3053

eV/atom

校正后总能量

-207.5328

原始总能量

-186.2042

电子结构

间接带隙

1.1634

直接带隙

1.1959

费米能级态密度

-0.0061

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C3D8_0_spg2

分解产物

LiV3Zn2O8

计算时间

2023-05-11 15:57:24.548334

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: agm005256350).

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 agm005256350
data_agm005256350
_cell_length_a     5.96350
_cell_length_b     5.96350
_cell_length_c     10.41411
_cell_angle_alpha  72.88631
_cell_angle_beta   72.88631
_cell_angle_gamma  60.13560
_cell_volume       302.04219
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.25007 0.74993 0.75000 1.00000
  V2 V 0.74993 0.25007 0.25000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.50000 0.50000 0.50000 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  V6 V 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.56933 0.07189 0.80903 1.00000
  Zn2 Zn 0.07189 0.56933 0.30903 1.00000
  Zn3 Zn 0.92811 0.43067 0.69097 1.00000
  Zn4 Zn 0.43067 0.92811 0.19097 1.00000
  O1 O 0.12601 0.64593 0.62589 1.00000
  O2 O 0.64593 0.12601 0.12589 1.00000
  O3 O 0.87399 0.35407 0.37411 1.00000
  O4 O 0.35407 0.87399 0.87411 1.00000
  O5 O 0.58615 0.62968 0.62821 1.00000
  O6 O 0.08961 0.12611 0.12596 1.00000
  O7 O 0.41385 0.37032 0.37179 1.00000
  O8 O 0.91039 0.87389 0.87404 1.00000
  O9 O 0.65361 0.12942 0.60571 1.00000
  O10 O 0.12942 0.65361 0.10571 1.00000
  O11 O 0.87389 0.91039 0.37404 1.00000
  O12 O 0.37032 0.41385 0.87179 1.00000
  O13 O 0.12611 0.08961 0.62596 1.00000
  O14 O 0.62968 0.58615 0.12821 1.00000
  O15 O 0.34639 0.87058 0.39429 1.00000
  O16 O 0.87058 0.34639 0.89429 1.00000

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