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Pb5Au3Br

Alexandria ALEX

Alex-ID: agm072592012 · Space group: P6/mmm (#191)

Basic Information

Formula
Pb5Au3Br
Alex-ID
agm072592012
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
262.17
ų
Cell a
6.0934
Å
Cell b
6.0934
Å
Cell c
8.1533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5Au3Br
Pb
5.00 · 55.6%
Au
3.00 · 33.3%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-30.7821
eV
Raw total energy
-30.7821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
5.5267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pb2Au PbAu PbBr2

Computed at

2024-09-23 17:12:34.943844

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: agm072592012).

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 agm072592012
data_agm072592012
_cell_length_a     6.09343
_cell_length_b     6.09343
_cell_length_c     8.15328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.17258
_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
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.66667 0.33333 0.79697 1.00000
  Pb3 Pb 0.33333 0.66667 0.20303 1.00000
  Pb4 Pb 0.33333 0.66667 0.79697 1.00000
  Pb5 Pb 0.66667 0.33333 0.20303 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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