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H6PdI8

Alexandria ALEX

Alex-ID: agm072226166 · 空间群: P-1 (#2)

基础信息

化学式
H6PdI8
Alex-ID
agm072226166
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
507.62
ų
晶胞参数 a
8.3724
Å
晶胞参数 b
9.8503
Å
晶胞参数 c
9.3859
Å
α 角
126.16
°
β 角
125.15
°
γ 角
74.70
°

组成

元素组成(原子分数)
组成信息
化学式
H6PdI8
H
6.00 · 40.0%
Pd
1.00 · 6.7%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0344
eV/atom
形成能
-0.0577
eV/atom
校正后总能量
-37.8972
eV
原始总能量
-37.8972
eV

电子结构

间接带隙
1.1948
eV
直接带隙
1.2941
eV
费米能级态密度
-0.0028
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_68_spg148

分解产物

PdI2 I H6I

计算时间

2024-10-06 11:23:42.368544

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: agm072226166).

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 agm072226166
data_agm072226166
_cell_length_a     8.37244
_cell_length_b     9.85033
_cell_length_c     9.38589
_cell_angle_alpha  126.15927
_cell_angle_beta   125.14982
_cell_angle_gamma  74.69910
_cell_volume       507.62300
_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
  H1 H 0.42497 0.74598 0.11739 1.00000
  H2 H 0.22280 0.34348 0.14070 1.00000
  H3 H 0.59002 0.31394 0.64121 1.00000
  H4 H 0.57503 0.25402 0.88261 1.00000
  H5 H 0.77720 0.65652 0.85930 1.00000
  H6 H 0.40998 0.68606 0.35879 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.12763 0.70814 0.81886 1.00000
  I2 I 0.87237 0.29186 0.18114 1.00000
  I3 I 0.36029 0.23586 0.66625 1.00000
  I4 I 0.77619 0.87209 0.01417 1.00000
  I5 I 0.23602 0.63069 0.35949 1.00000
  I6 I 0.63971 0.76414 0.33375 1.00000
  I7 I 0.22381 0.12791 0.98583 1.00000
  I8 I 0.76398 0.36931 0.64051 1.00000
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