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Ag2Pb3Br8

Alexandria ALEX

Alex-ID: agm005598522 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Pb3Br8
Alex-ID
agm005598522
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
461.59
ų
Cell a
7.7691
Å
Cell b
8.9943
Å
Cell c
8.4072
Å
α angle
122.34
°
β angle
108.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pb3Br8
Ag
2.00 · 15.4%
Pb
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.7311
eV/atom
Corrected total energy
-39.7147
eV
Raw total energy
-39.7147
eV

Electronic Structure

Indirect band gap
2.5003
eV
Direct band gap
2.6194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_132_spg12

Decomposition

PbBr2 AgBr

Computed at

2023-06-15 13:41:33.646186

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: agm005598522).

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 agm005598522
data_agm005598522
_cell_length_a     7.76908
_cell_length_b     8.99428
_cell_length_c     8.40724
_cell_angle_alpha  122.33797
_cell_angle_beta   108.09993
_cell_angle_gamma  90.00000
_cell_volume       461.58879
_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
  Ag1 Ag 0.57841 0.61854 0.23708 1.00000
  Ag2 Ag 0.42159 0.38146 0.76292 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 1.00000 0.74606 1.00000 1.00000
  Pb3 Pb 0.00000 0.25394 0.00000 1.00000
  Br1 Br 0.75784 0.37173 0.74345 1.00000
  Br2 Br 0.24216 0.62827 0.25655 1.00000
  Br3 Br 0.74641 0.87185 0.74370 1.00000
  Br4 Br 0.25359 0.12815 0.25630 1.00000
  Br5 Br 0.75514 0.37101 0.25313 1.00000
  Br6 Br 0.75514 0.88212 0.25313 1.00000
  Br7 Br 0.24486 0.11788 0.74687 1.00000
  Br8 Br 0.24486 0.62899 0.74687 1.00000
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