Li2Zn4F9

Alexandria ALEX

Alex-ID: agm005641014 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Li2Zn4F9

Alex-ID

agm005641014

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

351.25

Å³

晶胞参数 a

5.3086

晶胞参数 b

5.3092

晶胞参数 c

14.3904

α 角

89.99

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Li2Zn4F9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1128

eV/atom

形成能

-2.5678

eV/atom

校正后总能量

-120.4847

原始总能量

-120.4847

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

2.9025

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Li2ZnF4 ZnF2 Zn

计算时间

2023-06-16 22:57:42.515417

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: agm005641014).

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 agm005641014
data_agm005641014
_cell_length_a     5.30862
_cell_length_b     5.30919
_cell_length_c     14.39036
_cell_angle_alpha  89.99499
_cell_angle_beta   89.99910
_cell_angle_gamma  59.99986
_cell_volume       351.24608
_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 0.99959 0.00021 0.34935 1.00000
  Li2 Li 0.99972 0.99999 0.15062 1.00000
  Li3 Li 0.00041 0.99979 0.65065 1.00000
  Li4 Li 0.00028 0.00001 0.84938 1.00000
  Zn1 Zn 0.33346 0.33332 0.97400 1.00000
  Zn2 Zn 0.33320 0.33343 0.47399 1.00000
  Zn3 Zn 0.66654 0.66668 0.02600 1.00000
  Zn4 Zn 0.33290 0.33342 0.18694 1.00000
  Zn5 Zn 0.66680 0.66657 0.52601 1.00000
  Zn6 Zn 0.66619 0.66682 0.31307 1.00000
  Zn7 Zn 0.33381 0.33318 0.68693 1.00000
  Zn8 Zn 0.66710 0.66658 0.81306 1.00000
  F1 F 0.00055 0.30685 0.75007 1.00000
  F2 F 0.30751 0.69285 0.74998 1.00000
  F3 F 0.69361 0.99988 0.75001 1.00000
  F4 F 0.99945 0.69315 0.24993 1.00000
  F5 F 0.69249 0.30715 0.25002 1.00000
  F6 F 0.30639 0.00012 0.24999 1.00000
  F7 F 0.67423 0.96860 0.41363 1.00000
  F8 F 0.96824 0.35712 0.41364 1.00000
  F9 F 0.35656 0.67474 0.41364 1.00000
  F10 F 0.64270 0.03157 0.08634 1.00000
  F11 F 0.32528 0.64302 0.08634 1.00000
  F12 F 0.03129 0.32543 0.08632 1.00000
  F13 F 0.32577 0.03140 0.58637 1.00000
  F14 F 0.03176 0.64288 0.58636 1.00000
  F15 F 0.64344 0.32526 0.58636 1.00000
  F16 F 0.35730 0.96843 0.91366 1.00000
  F17 F 0.67472 0.35698 0.91366 1.00000
  F18 F 0.96871 0.67457 0.91368 1.00000

获取直接链接