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Cs3Pb2F7

Alexandria ALEX

Alex-ID: agm101345830 · 空间群: P1 (#1)

基础信息

化学式
Cs3Pb2F7
Alex-ID
agm101345830
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
303.42
ų
晶胞参数 a
7.0745
Å
晶胞参数 b
7.0638
Å
晶胞参数 c
7.9566
Å
α 角
92.54
°
β 角
67.11
°
γ 角
60.17
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Pb2F7
Cs
3.00 · 25.0%
Pb
2.00 · 16.7%
F
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0231
eV/atom
形成能
-2.7998
eV/atom
校正后总能量
-53.5270
eV
原始总能量
-53.5270
eV

电子结构

间接带隙
4.5064
eV
直接带隙
4.5755
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_777_spg1

分解产物

Cs2PbF4 CsPbF3

计算时间

2025-05-18 18:38:43

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: agm101345830).

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 agm101345830
data_agm101345830
_cell_length_a     7.07452
_cell_length_b     7.06380
_cell_length_c     7.95657
_cell_angle_alpha  92.53743
_cell_angle_beta   67.11478
_cell_angle_gamma  60.17457
_cell_volume       303.41752
_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
  Cs1 Cs 0.78587 0.14050 0.22510 1.00000
  Cs2 Cs 0.99892 0.54722 0.42908 1.00000
  Cs3 Cs 0.24873 0.91723 0.56388 1.00000
  Pb1 Pb 0.63058 0.70734 0.98377 1.00000
  Pb2 Pb 0.40569 0.37069 0.84794 1.00000
  F1 F 0.58737 0.48398 0.61638 1.00000
  F2 F 0.75501 0.58459 0.19652 1.00000
  F3 F 0.40817 0.07303 0.19989 1.00000
  F4 F 0.26237 0.71831 0.15621 1.00000
  F5 F 0.06716 0.61893 0.78638 1.00000
  F6 F 0.76746 0.29453 0.88039 1.00000
  F7 F 0.58268 0.04365 0.61447 1.00000
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