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Pb2AuBr6

Alexandria ALEX

Alex-ID: agm005708028 · Space group: P2_1/c (#14)

Basic Information

Formula
Pb2AuBr6
Alex-ID
agm005708028
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
634.28
ų
Cell a
7.3442
Å
Cell b
7.8899
Å
Cell c
11.1095
Å
α angle
90.00
°
β angle
99.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2AuBr6
Pb
4.00 · 22.2%
Au
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.6018
eV/atom
Corrected total energy
-52.2946
eV
Raw total energy
-52.2946
eV

Electronic Structure

Indirect band gap
0.3037
eV
Direct band gap
0.3369
eV
DOS at Fermi level
3.2403
Total magnetisation
2.1047
μB

Additional Information

Prototype ID

AB2C6_964_spg14

Decomposition

AuBr AuBr3 PbBr2

Computed at

2023-07-06 12:22:26.829945

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: agm005708028).

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 agm005708028
data_agm005708028
_cell_length_a     7.34418
_cell_length_b     7.88995
_cell_length_c     11.10954
_cell_angle_alpha  90.00001
_cell_angle_beta   99.83479
_cell_angle_gamma  90.00000
_cell_volume       634.28463
_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 0.43705 0.88018 0.78220 1.00000
  Pb2 Pb 0.06295 0.38018 0.71780 1.00000
  Pb3 Pb 0.93705 0.61982 0.28220 1.00000
  Pb4 Pb 0.56295 0.11982 0.21780 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.29209 0.14652 0.59954 1.00000
  Br2 Br 0.20436 0.65926 0.54925 1.00000
  Br3 Br 0.82838 0.06893 0.78401 1.00000
  Br4 Br 0.67162 0.56893 0.71599 1.00000
  Br5 Br 0.29564 0.15926 0.95075 1.00000
  Br6 Br 0.20791 0.64652 0.90046 1.00000
  Br7 Br 0.79209 0.35348 0.09954 1.00000
  Br8 Br 0.70436 0.84074 0.04925 1.00000
  Br9 Br 0.32838 0.43107 0.28401 1.00000
  Br10 Br 0.17162 0.93107 0.21599 1.00000
  Br11 Br 0.79564 0.34074 0.45075 1.00000
  Br12 Br 0.70791 0.85348 0.40046 1.00000
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