LiZn2IO6

Alexandria ALEX

Alex-ID: agm004950656 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

LiZn2IO6

Alex-ID

agm004950656

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

112.21

Å³

晶胞参数 a

5.2464

晶胞参数 b

5.2461

晶胞参数 c

5.5979

α 角

62.05

β 角

62.05

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

LiZn2IO6

1.00 · 10.0%

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0181

eV/atom

形成能

-1.4518

eV/atom

校正后总能量

-50.2872

原始总能量

-46.0735

电子结构

间接带隙

1.5504

直接带隙

1.5504

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

LiZn2IO6

计算时间

2022-07-26 21:03:11.703282

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: agm004950656).

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 agm004950656
data_agm004950656
_cell_length_a     5.24642
_cell_length_b     5.24614
_cell_length_c     5.59788
_cell_angle_alpha  62.05316
_cell_angle_beta   62.04807
_cell_angle_gamma  60.00969
_cell_volume       112.21009
_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 0.79938 0.79923 0.60225 1.00000
  Zn1 Zn 0.53436 0.53444 0.39682 1.00000
  Zn2 Zn 0.02261 0.02258 0.93209 1.00000
  I1 I 0.32433 0.32431 0.02701 1.00000
  O1 O 0.57136 0.22611 0.24451 1.00000
  O2 O 0.22597 0.95800 0.24456 1.00000
  O3 O 0.95800 0.57146 0.24449 1.00000
  O4 O 0.41111 0.69429 0.77445 1.00000
  O5 O 0.69424 0.12018 0.77452 1.00000
  O6 O 0.12024 0.41100 0.77450 1.00000

获取直接链接