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Li3ScI6

Alexandria ALEX

Alex-ID: agm003569147 · 空间群: P2_1/c (#14)

基础信息

化学式
Li3ScI6
Alex-ID
agm003569147
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
655.14
ų
晶胞参数 a
7.5068
Å
晶胞参数 b
7.6511
Å
晶胞参数 c
11.4067
Å
α 角
90.00
°
β 角
90.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li3ScI6
Li
6.00 · 30.0%
Sc
2.00 · 10.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
-1.1491
eV/atom
校正后总能量
-65.7287
eV
原始总能量
-65.7287
eV

电子结构

间接带隙
1.9784
eV
直接带隙
2.0186
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_18_spg14

分解产物

ScI3 LiI

计算时间

2022-03-29 18:18:23.929445

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: agm003569147).

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 agm003569147
data_agm003569147
_cell_length_a     7.50677
_cell_length_b     7.65105
_cell_length_c     11.40674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.23868
_cell_angle_gamma  90.00000
_cell_volume       655.13679
_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 0.48649 0.96209 0.77093 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.51351 0.03791 0.22907 1.00000
  Li4 Li 0.98649 0.53791 0.27093 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.01351 0.46209 0.72907 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  I1 I 0.67025 0.17687 0.94101 1.00000
  I2 I 0.65643 0.17991 0.58474 1.00000
  I3 I 0.62963 0.41135 0.26380 1.00000
  I4 I 0.37037 0.58865 0.73620 1.00000
  I5 I 0.34357 0.82009 0.41526 1.00000
  I6 I 0.32975 0.82313 0.05899 1.00000
  I7 I 0.17025 0.32313 0.44101 1.00000
  I8 I 0.15643 0.32009 0.08474 1.00000
  I9 I 0.12963 0.08865 0.76380 1.00000
  I10 I 0.87037 0.91135 0.23620 1.00000
  I11 I 0.84357 0.67991 0.91526 1.00000
  I12 I 0.82975 0.67687 0.55899 1.00000
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