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K2Pb3Br7

Alexandria ALEX

Alex-ID: agm101854095 · Space group: C2 (#5)

Basic Information

Formula
K2Pb3Br7
Alex-ID
agm101854095
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
470.81
ų
Cell a
8.2895
Å
Cell b
8.2886
Å
Cell c
9.5547
Å
α angle
61.38
°
β angle
61.37
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pb3Br7
K
2.00 · 16.7%
Pb
3.00 · 25.0%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-1.0427
eV/atom
Corrected total energy
-37.5522
eV
Raw total energy
-37.5522
eV

Electronic Structure

Indirect band gap
0.5876
eV
Direct band gap
0.8112
eV
DOS at Fermi level
-0.1859
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

A2B3C7_1032_spg1

Decomposition

K2Pb3Br8 K2PbBr4 Pb

Computed at

2025-05-16 14:50:49

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: agm101854095).

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 agm101854095
data_agm101854095
_cell_length_a     8.28948
_cell_length_b     8.28856
_cell_length_c     9.55468
_cell_angle_alpha  61.37839
_cell_angle_beta   61.36541
_cell_angle_gamma  59.26596
_cell_volume       470.81252
_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 0.76613 0.55944 0.08321 1.00000
  K2 K 0.44041 0.23307 0.91707 1.00000
  Pb1 Pb 0.91209 0.08789 0.99998 1.00000
  Pb2 Pb 0.51966 0.77071 0.50304 1.00000
  Pb3 Pb 0.22923 0.48032 0.49720 1.00000
  Br1 Br 0.63768 0.36237 0.49992 1.00000
  Br2 Br 0.94594 0.68529 0.25868 1.00000
  Br3 Br 0.33583 0.85446 0.25023 1.00000
  Br4 Br 0.48919 0.23804 0.24164 1.00000
  Br5 Br 0.14594 0.66364 0.75023 1.00000
  Br6 Br 0.76270 0.51094 0.75773 1.00000
  Br7 Br 0.31520 0.05383 0.74107 1.00000
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