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Cs2KPb2Br7

Alexandria ALEX

Alex-ID: agm004591069 · Space group: C2/m (#12)

Basic Information

Formula
Cs2KPb2Br7
Alex-ID
agm004591069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
532.01
ų
Cell a
5.9652
Å
Cell b
5.9652
Å
Cell c
15.5402
Å
α angle
78.88
°
β angle
78.88
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KPb2Br7
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.3333
eV/atom
Corrected total energy
-37.9414
eV
Raw total energy
-37.9414
eV

Electronic Structure

Indirect band gap
2.1024
eV
Direct band gap
2.1029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

CsPbBr3 K6PbBr8 Cs4PbBr6

Computed at

2022-06-25 13:00:08.013074

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004591069).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004591069
data_agm004591069
_cell_length_a     5.96518
_cell_length_b     5.96518
_cell_length_c     15.54019
_cell_angle_alpha  78.87890
_cell_angle_beta   78.87890
_cell_angle_gamma  89.96892
_cell_volume       532.01392
_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 0.81420 0.81420 0.35893 1.00000
  Cs2 Cs 0.18580 0.18580 0.64107 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.60156 0.60156 0.79816 1.00000
  Pb2 Pb 0.39844 0.39844 0.20184 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30484 0.30484 0.40102 1.00000
  Br3 Br 0.69516 0.69516 0.59898 1.00000
  Br4 Br 0.90491 0.40328 0.18856 1.00000
  Br5 Br 0.40328 0.90491 0.18856 1.00000
  Br6 Br 0.59672 0.09509 0.81144 1.00000
  Br7 Br 0.09509 0.59672 0.81144 1.00000
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