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H6PbBr

Alexandria ALEX

Alex-ID: agm007363853 · 空间群: P1 (#1)

基础信息

化学式
H6PbBr
Alex-ID
agm007363853
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
113.37
ų
晶胞参数 a
5.3374
Å
晶胞参数 b
3.5421
Å
晶胞参数 c
8.1444
Å
α 角
90.39
°
β 角
126.32
°
γ 角
108.85
°

组成

元素组成(原子分数)
组成信息
化学式
H6PbBr
H
6.00 · 75.0%
Pb
1.00 · 12.5%
Br
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
-0.1335
eV/atom
校正后总能量
-25.8876
eV
原始总能量
-25.8876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.5583
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_254_spg2

分解产物

H6Pb PbBr2 H2

计算时间

2025-06-26 14:31:54

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: agm007363853).

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 agm007363853
data_agm007363853
_cell_length_a     5.33738
_cell_length_b     3.54209
_cell_length_c     8.14439
_cell_angle_alpha  90.38975
_cell_angle_beta   126.31888
_cell_angle_gamma  108.85115
_cell_volume       113.37275
_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 0.43655 0.18800 0.58650 1.00000
  H2 H 0.56536 0.75173 0.43075 1.00000
  H3 H 0.25981 0.09934 0.48108 1.00000
  H4 H 0.46693 0.70357 0.31311 1.00000
  H5 H 0.03579 0.48666 0.63590 1.00000
  H6 H 0.04102 0.49415 0.54537 1.00000
  Pb1 Pb 0.69959 0.30740 0.09591 1.00000
  Br1 Br 0.99496 0.96914 0.91138 1.00000
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