Navigation

HEAS Data Platform · Materials Science Database

K2Pb5Br12

Alexandria ALEX

Alex-ID: agm005668402 · Space group: C2/m (#12)

Basic Information

Formula
K2Pb5Br12
Alex-ID
agm005668402
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
730.78
ų
Cell a
8.9508
Å
Cell b
9.3749
Å
Cell c
10.7964
Å
α angle
110.39
°
β angle
90.00
°
γ angle
118.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pb5Br12
K
2.00 · 10.5%
Pb
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-1.0421
eV/atom
Corrected total energy
-60.6196
eV
Raw total energy
-60.6196
eV

Electronic Structure

Indirect band gap
2.3881
eV
Direct band gap
2.4981
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_277_spg12

Decomposition

K2Pb3Br8 PbBr2

Computed at

2023-06-25 20:15:55.066925

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: agm005668402).

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 agm005668402
data_agm005668402
_cell_length_a     8.95083
_cell_length_b     9.37485
_cell_length_c     10.79636
_cell_angle_alpha  110.39313
_cell_angle_beta   90.00000
_cell_angle_gamma  118.51476
_cell_volume       730.78360
_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 0.76868 1.00000 1.00000 1.00000
  K2 K 0.23132 0.00000 0.00000 1.00000
  Pb1 Pb 0.32340 0.64681 0.62596 1.00000
  Pb2 Pb 0.26608 0.53216 0.02374 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.73392 0.46784 0.97626 1.00000
  Pb5 Pb 0.67660 0.35319 0.37404 1.00000
  Br1 Br 0.92070 0.84140 0.17140 1.00000
  Br2 Br 0.06874 0.58463 0.84383 1.00000
  Br3 Br 0.51588 0.58463 0.84383 1.00000
  Br4 Br 0.08422 0.73274 0.51898 1.00000
  Br5 Br 0.64851 0.73274 0.51898 1.00000
  Br6 Br 0.51492 0.02985 0.80619 1.00000
  Br7 Br 0.48508 0.97015 0.19381 1.00000
  Br8 Br 0.91578 0.26726 0.48102 1.00000
  Br9 Br 0.35149 0.26726 0.48102 1.00000
  Br10 Br 0.93126 0.41537 0.15617 1.00000
  Br11 Br 0.48412 0.41537 0.15617 1.00000
  Br12 Br 0.07930 0.15860 0.82860 1.00000
Get direct link