Li4Sb2I9

Alexandria ALEX

Alex-ID: agm005644676 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li4Sb2I9

Alex-ID

agm005644676

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,136.75

Å³

晶胞参数 a

7.5892

晶胞参数 b

7.9202

晶胞参数 c

22.3812

α 角

80.24

β 角

82.13

γ 角

59.19

组成

元素组成（原子分数）

组成信息

化学式

Li4Sb2I9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1003

eV/atom

形成能

-0.6996

eV/atom

校正后总能量

-80.6897

原始总能量

-80.6897

电子结构

间接带隙

0.5604

直接带隙

0.6371

费米能级态密度

-0.3957

总磁矩

2.0018

μB

其他信息

原型 ID

A2B4C9_144_spg2

分解产物

SbI3 Sb LiI

计算时间

2023-06-15 14:55:32.040049

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: agm005644676).

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 agm005644676
data_agm005644676
_cell_length_a     7.58925
_cell_length_b     7.92016
_cell_length_c     22.38117
_cell_angle_alpha  80.24005
_cell_angle_beta   82.13319
_cell_angle_gamma  59.19270
_cell_volume       1136.74611
_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 0.19257 0.33589 0.94643 1.00000
  Li2 Li 0.25994 0.37702 0.49272 1.00000
  Li3 Li 0.80743 0.66411 0.05357 1.00000
  Li4 Li 0.42878 0.29874 0.15991 1.00000
  Li5 Li 0.74006 0.62298 0.50728 1.00000
  Li6 Li 0.67452 0.72243 0.35432 1.00000
  Li7 Li 0.32548 0.27757 0.64568 1.00000
  Li8 Li 0.57122 0.70126 0.84009 1.00000
  Sb1 Sb 0.03500 0.97779 0.34661 1.00000
  Sb2 Sb 0.11358 0.93099 0.16002 1.00000
  Sb3 Sb 0.96500 0.02221 0.65339 1.00000
  Sb4 Sb 0.88642 0.06901 0.83998 1.00000
  I1 I 0.89860 0.39744 0.76419 1.00000
  I2 I 0.23417 0.75574 0.76317 1.00000
  I3 I 0.59532 0.05286 0.74889 1.00000
  I4 I 0.10140 0.60256 0.23581 1.00000
  I5 I 0.76583 0.24426 0.23683 1.00000
  I6 I 0.40468 0.94714 0.25111 1.00000
  I7 I 0.66724 0.00470 0.42004 1.00000
  I8 I 0.99631 0.39492 0.41405 1.00000
  I9 I 0.35809 0.67922 0.42828 1.00000
  I10 I 0.78846 0.00425 0.08423 1.00000
  I11 I 0.45420 0.63316 0.08317 1.00000
  I12 I 0.15731 0.29605 0.07655 1.00000
  I13 I 0.33276 0.99530 0.57996 1.00000
  I14 I 0.00369 0.60508 0.58595 1.00000
  I15 I 0.64191 0.32078 0.57172 1.00000
  I16 I 0.21154 0.99575 0.91577 1.00000
  I17 I 0.54580 0.36684 0.91683 1.00000
  I18 I 0.84269 0.70395 0.92345 1.00000

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