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K6PbBr8

Alexandria ALEX

Alex-ID: agm005996074 · Space group: R-3 (#148)

Basic Information

Formula
K6PbBr8
Alex-ID
agm005996074
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
556.58
ų
Cell a
8.7252
Å
Cell b
8.7252
Å
Cell c
8.7252
Å
α angle
68.79
°
β angle
68.79
°
γ angle
68.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6PbBr8
K
6.00 · 40.0%
Pb
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.5527
eV/atom
Corrected total energy
-46.9952
eV
Raw total energy
-46.9952
eV

Electronic Structure

Indirect band gap
3.9810
eV
Direct band gap
4.0067
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

K6PbBr8

Computed at

2023-08-31 04:57:10.273518

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: agm005996074).

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 agm005996074
data_agm005996074
_cell_length_a     8.72523
_cell_length_b     8.72523
_cell_length_c     8.72523
_cell_angle_alpha  68.79227
_cell_angle_beta   68.79226
_cell_angle_gamma  68.79227
_cell_volume       556.57932
_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
  K1 K 0.05966 0.48113 0.69430 1.00000
  K2 K 0.30570 0.94034 0.51887 1.00000
  K3 K 0.51887 0.30570 0.94034 1.00000
  K4 K 0.48113 0.69430 0.05966 1.00000
  K5 K 0.69430 0.05966 0.48113 1.00000
  K6 K 0.94034 0.51887 0.30570 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17073 0.66659 0.89911 1.00000
  Br2 Br 0.10089 0.82927 0.33341 1.00000
  Br3 Br 0.33341 0.10089 0.82927 1.00000
  Br4 Br 0.66163 0.66163 0.66163 1.00000
  Br5 Br 0.33837 0.33837 0.33837 1.00000
  Br6 Br 0.66659 0.89911 0.17073 1.00000
  Br7 Br 0.89911 0.17073 0.66659 1.00000
  Br8 Br 0.82927 0.33341 0.10089 1.00000
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