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Y(HgI3)2

Alexandria ALEX

Alex-ID: agm003496232 · 空间群: C2/c (#15)

基础信息

化学式
Y(HgI3)2
Alex-ID
agm003496232
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
947.09
ų
晶胞参数 a
8.3143
Å
晶胞参数 b
10.9976
Å
晶胞参数 c
10.9976
Å
α 角
85.83
°
β 角
76.06
°
γ 角
76.06
°

组成

元素组成(原子分数)
组成信息
化学式
Y(HgI3)2
Y
2.00 · 11.1%
Hg
4.00 · 22.2%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1207
eV/atom
形成能
-0.6485
eV/atom
校正后总能量
-44.6453
eV
原始总能量
-44.6453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0278
eV
费米能级态密度
7.8038
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_847_spg15

分解产物

HgI HgI2 YI3

计算时间

2022-03-12 12:41:32.062467

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: agm003496232).

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 agm003496232
data_agm003496232
_cell_length_a     8.31429
_cell_length_b     10.99761
_cell_length_c     10.99761
_cell_angle_alpha  85.83029
_cell_angle_beta   76.05671
_cell_angle_gamma  76.05671
_cell_volume       947.09084
_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
  Y1 Y 0.25000 0.06846 0.93154 1.00000
  Y2 Y 0.75000 0.93154 0.06846 1.00000
  Hg1 Hg 0.33850 0.48260 0.70249 1.00000
  Hg2 Hg 0.16150 0.29751 0.51740 1.00000
  Hg3 Hg 0.66150 0.51740 0.29751 1.00000
  Hg4 Hg 0.83850 0.70249 0.48260 1.00000
  I1 I 0.48048 0.67857 0.56670 1.00000
  I2 I 0.01952 0.43330 0.32143 1.00000
  I3 I 0.51952 0.32143 0.43330 1.00000
  I4 I 0.98048 0.56670 0.67857 1.00000
  I5 I 0.82344 0.92700 0.32732 1.00000
  I6 I 0.67656 0.67268 0.07300 1.00000
  I7 I 0.17656 0.07300 0.67268 1.00000
  I8 I 0.32344 0.32732 0.92700 1.00000
  I9 I 0.13300 0.82038 0.95993 1.00000
  I10 I 0.36700 0.04007 0.17962 1.00000
  I11 I 0.86700 0.17962 0.04007 1.00000
  I12 I 0.63300 0.95993 0.82038 1.00000
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