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LiHfI5

Alexandria ALEX

Alex-ID: agm005755037 · 空间群: C2/c (#15)

基础信息

化学式
LiHfI5
Alex-ID
agm005755037
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
620.47
ų
晶胞参数 a
8.0169
Å
晶胞参数 b
8.0169
Å
晶胞参数 c
11.1343
Å
α 角
110.42
°
β 角
110.42
°
γ 角
91.03
°

组成

元素组成(原子分数)
组成信息
化学式
LiHfI5
Li
2.00 · 14.3%
Hf
2.00 · 14.3%
I
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0747
eV/atom
形成能
-0.9103
eV/atom
校正后总能量
-51.9805
eV
原始总能量
-51.9805
eV

电子结构

间接带隙
1.9346
eV
直接带隙
1.9844
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_258_spg15

分解产物

HfI4 LiI

计算时间

2023-07-14 08:47:58.699886

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: agm005755037).

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 agm005755037
data_agm005755037
_cell_length_a     8.01689
_cell_length_b     8.01689
_cell_length_c     11.13432
_cell_angle_alpha  110.42314
_cell_angle_beta   110.42314
_cell_angle_gamma  91.02605
_cell_volume       620.47212
_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 0.87423 0.62577 0.25000 1.00000
  Li2 Li 0.12577 0.37423 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  I1 I 0.82676 0.91436 0.15852 1.00000
  I2 I 0.81369 0.34174 0.52810 1.00000
  I3 I 0.41436 0.32676 0.65852 1.00000
  I4 I 0.32797 0.17203 0.25000 1.00000
  I5 I 0.15826 0.68631 0.97190 1.00000
  I6 I 0.84174 0.31369 0.02810 1.00000
  I7 I 0.67203 0.82797 0.75000 1.00000
  I8 I 0.58564 0.67324 0.34148 1.00000
  I9 I 0.18631 0.65826 0.47190 1.00000
  I10 I 0.17324 0.08564 0.84148 1.00000
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