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Li(YI3)2

Alexandria ALEX

Alex-ID: agm005756232 · 空间群: C2/m (#12)

基础信息

化学式
Li(YI3)2
Alex-ID
agm005756232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
382.14
ų
晶胞参数 a
4.1917
Å
晶胞参数 b
8.8165
Å
晶胞参数 c
11.5380
Å
α 角
112.00
°
β 角
90.00
°
γ 角
103.75
°

组成

元素组成(原子分数)
组成信息
化学式
Li(YI3)2
Li
1.00 · 11.1%
Y
2.00 · 22.2%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0380
eV/atom
形成能
-1.2836
eV/atom
校正后总能量
-35.6930
eV
原始总能量
-35.6930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8387
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C6_990_spg12

分解产物

YI2 YI3 LiI

计算时间

2023-07-08 14:41:58.508252

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: agm005756232).

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 agm005756232
data_agm005756232
_cell_length_a     4.19169
_cell_length_b     8.81652
_cell_length_c     11.53805
_cell_angle_alpha  111.99900
_cell_angle_beta   90.00006
_cell_angle_gamma  103.75185
_cell_volume       382.14098
_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 1.00000 0.00000 0.50000 1.00000
  Y1 Y 0.65972 0.31946 0.82494 1.00000
  Y2 Y 0.34026 0.68056 0.17506 1.00000
  I1 I 0.30540 0.61083 0.88609 1.00000
  I2 I 0.69458 0.38919 0.11391 1.00000
  I3 I 0.97768 0.95539 0.21190 1.00000
  I4 I 0.63211 0.26423 0.55480 1.00000
  I5 I 0.02230 0.04463 0.78810 1.00000
  I6 I 0.36788 0.73577 0.44520 1.00000
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