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Ba2PbI9

Alexandria ALEX

Alex-ID: agm102058749 · 空间群: P1 (#1)

基础信息

化学式
Ba2PbI9
Alex-ID
agm102058749
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
663.82
ų
晶胞参数 a
4.9795
Å
晶胞参数 b
12.5714
Å
晶胞参数 c
11.4771
Å
α 角
110.83
°
β 角
90.24
°
γ 角
98.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2PbI9
Ba
2.00 · 16.7%
Pb
1.00 · 8.3%
I
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1006
eV/atom
形成能
-0.9560
eV/atom
校正后总能量
-32.9770
eV
原始总能量
-32.9770
eV

电子结构

间接带隙
0.5672
eV
直接带隙
0.6212
eV
费米能级态密度
-0.0523
总磁矩
1.0056
μB

其他信息

原型 ID

AB2C9_678_spg8

分解产物

PbI2 I BaI2

计算时间

2025-05-19 19:26:46

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: agm102058749).

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 agm102058749
data_agm102058749
_cell_length_a     4.97951
_cell_length_b     12.57135
_cell_length_c     11.47713
_cell_angle_alpha  110.83095
_cell_angle_beta   90.23534
_cell_angle_gamma  98.01471
_cell_volume       663.81728
_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
  Ba1 Ba 0.91378 0.49363 0.30873 1.00000
  Ba2 Ba 0.32972 0.42779 0.77762 1.00000
  Pb1 Pb 0.98526 0.82801 0.05312 1.00000
  I1 I 0.47775 0.89682 0.28287 1.00000
  I2 I 0.89036 0.57063 0.03001 1.00000
  I3 I 0.84830 0.51050 0.61090 1.00000
  I4 I 0.34827 0.31132 0.13340 1.00000
  I5 I 0.77172 0.23334 0.79418 1.00000
  I6 I 0.42470 0.08728 0.20506 1.00000
  I7 I 0.44664 0.76675 0.86714 1.00000
  I8 I 0.07679 0.17584 0.53261 1.00000
  I9 I 0.48672 0.69809 0.40436 1.00000
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