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H2PtPbI8

Alexandria ALEX

Alex-ID: agm007547537 · 空间群: P-1 (#2)

基础信息

化学式
H2PtPbI8
Alex-ID
agm007547537
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
486.36
ų
晶胞参数 a
7.3172
Å
晶胞参数 b
7.4948
Å
晶胞参数 c
8.9063
Å
α 角
88.76
°
β 角
92.58
°
γ 角
94.49
°

组成

元素组成(原子分数)
组成信息
化学式
H2PtPbI8
H
2.00 · 16.7%
Pt
1.00 · 8.3%
Pb
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-0.1997
eV/atom
校正后总能量
-31.0733
eV
原始总能量
-31.0733
eV

电子结构

间接带隙
1.0021
eV
直接带隙
1.0998
eV
费米能级态密度
-0.0437
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_455_spg12

分解产物

H6I PtI4 I PbI2

计算时间

2024-12-19 00:28:02

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: agm007547537).

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 agm007547537
data_agm007547537
_cell_length_a     7.31717
_cell_length_b     7.49483
_cell_length_c     8.90628
_cell_angle_alpha  88.76311
_cell_angle_beta   92.57980
_cell_angle_gamma  94.49116
_cell_volume       486.35582
_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 0.25524 0.71186 0.75412 1.00000
  H2 H 0.74476 0.28814 0.24588 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.80579 0.80210 0.20592 1.00000
  I2 I 0.77607 0.26855 0.01403 1.00000
  I3 I 0.23251 0.15367 0.21560 1.00000
  I4 I 0.19421 0.19790 0.79408 1.00000
  I5 I 0.22393 0.73145 0.98597 1.00000
  I6 I 0.76749 0.84633 0.78440 1.00000
  I7 I 0.70995 0.31190 0.44284 1.00000
  I8 I 0.29005 0.68810 0.55716 1.00000
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