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Li2HoI4

Alexandria ALEX

Alex-ID: agm096238066 · 空间群: P2/m (#10)

基础信息

化学式
Li2HoI4
Alex-ID
agm096238066
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
228.74
ų
晶胞参数 a
4.0888
Å
晶胞参数 b
7.3866
Å
晶胞参数 c
7.5999
Å
α 角
94.78
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Li2HoI4
Li
2.00 · 28.6%
Ho
1.00 · 14.3%
I
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
-1.1140
eV/atom
校正后总能量
-22.4049
eV
原始总能量
-22.4049
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
1.6863
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

HoI3 Ho LiI

计算时间

2025-04-10 21:06:04

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: agm096238066).

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 agm096238066
data_agm096238066
_cell_length_a     4.08884
_cell_length_b     7.38664
_cell_length_c     7.59994
_cell_angle_alpha  94.77741
_cell_angle_beta   89.99882
_cell_angle_gamma  90.00890
_cell_volume       228.74187
_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 0.00003 0.00035 0.00008 1.00000
  Li2 Li 0.50012 0.99925 0.50072 1.00000
  Ho1 Ho 0.99993 0.50006 0.99976 1.00000
  I1 I 0.49989 0.74286 0.82026 1.00000
  I2 I 0.00005 0.78614 0.31180 1.00000
  I3 I 0.00009 0.21399 0.68788 1.00000
  I4 I 0.49989 0.25736 0.17951 1.00000
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