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H2PtI6

Alexandria ALEX

Alex-ID: agm005685141 · 空间群: C2/c (#15)

基础信息

化学式
H2PtI6
Alex-ID
agm005685141
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
663.58
ų
晶胞参数 a
6.9764
Å
晶胞参数 b
9.9496
Å
晶胞参数 c
9.9496
Å
α 角
87.40
°
β 角
101.41
°
γ 角
101.41
°

组成

元素组成(原子分数)
组成信息
化学式
H2PtI6
H
4.00 · 22.2%
Pt
2.00 · 11.1%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0155
eV/atom
形成能
-0.0710
eV/atom
校正后总能量
-45.0150
eV
原始总能量
-45.0150
eV

电子结构

间接带隙
0.8409
eV
直接带隙
0.8604
eV
费米能级态密度
-0.2638
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2466_spg15

分解产物

PtI4 I H6I

计算时间

2023-07-07 08:50:23.042022

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: agm005685141).

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 agm005685141
data_agm005685141
_cell_length_a     6.97641
_cell_length_b     9.94955
_cell_length_c     9.94956
_cell_angle_alpha  87.40317
_cell_angle_beta   101.40977
_cell_angle_gamma  101.40976
_cell_volume       663.57914
_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 0.35024 0.64452 0.60352 1.00000
  H2 H 0.14976 0.39648 0.35548 1.00000
  H3 H 0.64976 0.35548 0.39648 1.00000
  H4 H 0.85024 0.60352 0.64452 1.00000
  Pt1 Pt 0.25000 0.07069 0.92931 1.00000
  Pt2 Pt 0.75000 0.92931 0.07069 1.00000
  I1 I 0.52974 0.72373 0.52510 1.00000
  I2 I 0.97026 0.47490 0.27627 1.00000
  I3 I 0.47026 0.27627 0.47490 1.00000
  I4 I 0.02974 0.52510 0.72373 1.00000
  I5 I 0.94527 0.91507 0.33281 1.00000
  I6 I 0.55473 0.66719 0.08493 1.00000
  I7 I 0.05473 0.08493 0.66719 1.00000
  I8 I 0.44527 0.33281 0.91507 1.00000
  I9 I 0.01069 0.82330 0.96242 1.00000
  I10 I 0.48931 0.03758 0.17670 1.00000
  I11 I 0.98931 0.17670 0.03758 1.00000
  I12 I 0.51069 0.96242 0.82330 1.00000
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