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Ag5(PbBr6)2

Alexandria ALEX

Alex-ID: agm005668322 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(PbBr6)2
Alex-ID
agm005668322
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
613.42
ų
Cell a
7.9233
Å
Cell b
8.7326
Å
Cell c
10.1805
Å
α angle
100.91
°
β angle
90.00
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(PbBr6)2
Ag
5.00 · 26.3%
Pb
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.4249
eV/atom
Corrected total energy
-49.8214
eV
Raw total energy
-49.8214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.3150
Total magnetisation
0.0147
μB

Additional Information

Prototype ID

A2B5C12_100_spg12

Decomposition

PbBr2 Br AgBr

Computed at

2023-06-23 03:36:43.559346

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: agm005668322).

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 agm005668322
data_agm005668322
_cell_length_a     7.92333
_cell_length_b     8.73260
_cell_length_c     10.18054
_cell_angle_alpha  100.91370
_cell_angle_beta   90.00001
_cell_angle_gamma  116.97904
_cell_volume       613.41547
_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 0.25289 0.50578 0.50100 1.00000
  Ag2 Ag 0.25782 0.51565 0.00734 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.74218 0.48435 0.99266 1.00000
  Ag5 Ag 0.74711 0.49422 0.49900 1.00000
  Pb1 Pb 0.76096 1.00000 1.00000 1.00000
  Pb2 Pb 0.23904 0.00000 0.00000 1.00000
  Br1 Br 0.95759 0.91518 0.22412 1.00000
  Br2 Br 0.05312 0.60999 0.85675 1.00000
  Br3 Br 0.55687 0.60999 0.85675 1.00000
  Br4 Br 0.10855 0.72863 0.49860 1.00000
  Br5 Br 0.62008 0.72863 0.49860 1.00000
  Br6 Br 0.54579 0.09158 0.82466 1.00000
  Br7 Br 0.45421 0.90842 0.17534 1.00000
  Br8 Br 0.89145 0.27137 0.50140 1.00000
  Br9 Br 0.37992 0.27137 0.50140 1.00000
  Br10 Br 0.94688 0.39001 0.14325 1.00000
  Br11 Br 0.44313 0.39001 0.14325 1.00000
  Br12 Br 0.04241 0.08482 0.77588 1.00000
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