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Rb2HPbI5

Alexandria ALEX

Alex-ID: agm005158342 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Rb2HPbI5
Alex-ID
agm005158342
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
778.65
ų
晶胞参数 a
4.9293
Å
晶胞参数 b
10.9824
Å
晶胞参数 c
14.7599
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.97
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2HPbI5
Rb
4.00 · 22.2%
H
2.00 · 11.1%
Pb
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.8715
eV/atom
校正后总能量
-48.9548
eV
原始总能量
-48.9548
eV

电子结构

间接带隙
2.4546
eV
直接带隙
2.4546
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_248_spg36

分解产物

RbPbI3 Rb6PbI8 Rb(H2I)3 RbI3

计算时间

2023-01-07 22:59:38.878416

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: agm005158342).

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 agm005158342
data_agm005158342
_cell_length_a     4.92927
_cell_length_b     10.98242
_cell_length_c     14.75990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96856
_cell_volume       778.65175
_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
  Rb1 Rb 0.85821 0.71642 0.84313 1.00000
  Rb2 Rb 0.12262 0.24524 0.68774 1.00000
  Rb3 Rb 0.14179 0.28358 0.34313 1.00000
  Rb4 Rb 0.87738 0.75476 0.18774 1.00000
  H1 H 0.51685 0.03370 0.89375 1.00000
  H2 H 0.48315 0.96630 0.39375 1.00000
  Pb1 Pb 0.82268 0.64536 0.52040 1.00000
  Pb2 Pb 0.17732 0.35464 0.02040 1.00000
  I1 I 0.33491 0.66982 0.01824 1.00000
  I2 I 0.68317 0.36635 0.86844 1.00000
  I3 I 0.49210 0.98421 0.78782 1.00000
  I4 I 0.30538 0.61076 0.66771 1.00000
  I5 I 0.96873 0.93745 0.53676 1.00000
  I6 I 0.66509 0.33018 0.51824 1.00000
  I7 I 0.31683 0.63365 0.36844 1.00000
  I8 I 0.50790 0.01579 0.28782 1.00000
  I9 I 0.69462 0.38924 0.16771 1.00000
  I10 I 0.03127 0.06255 0.03676 1.00000
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