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Ag4Pb8I

Alexandria ALEX

Alex-ID: agm097642902 · Space group: P1 (#1)

Basic Information

Formula
Ag4Pb8I
Alex-ID
agm097642902
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.20
ų
Cell a
4.4975
Å
Cell b
10.8032
Å
Cell c
9.0981
Å
α angle
58.57
°
β angle
89.96
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Pb8I
Ag
4.00 · 30.8%
Pb
8.00 · 61.5%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
0.0522
eV/atom
Corrected total energy
-41.9429
eV
Raw total energy
-41.9429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1396_spg1

Decomposition

PbI2 Ag Pb

Computed at

2025-06-20 14:35:12

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: agm097642902).

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 agm097642902
data_agm097642902
_cell_length_a     4.49746
_cell_length_b     10.80318
_cell_length_c     9.09809
_cell_angle_alpha  58.57337
_cell_angle_beta   89.95646
_cell_angle_gamma  90.08183
_cell_volume       377.20184
_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 0.77092 0.09326 0.99822 1.00000
  Ag2 Ag 0.77039 0.43702 0.04417 1.00000
  Ag3 Ag 0.26905 0.55536 0.48842 1.00000
  Ag4 Ag 0.26991 0.90949 0.54774 1.00000
  Pb1 Pb 0.77083 0.09932 0.31747 1.00000
  Pb2 Pb 0.76969 0.64817 0.21287 1.00000
  Pb3 Pb 0.76978 0.66657 0.62361 1.00000
  Pb4 Pb 0.76859 0.33738 0.61135 1.00000
  Pb5 Pb 0.27051 0.89039 0.23501 1.00000
  Pb6 Pb 0.27034 0.35254 0.31647 1.00000
  Pb7 Pb 0.27054 0.33435 0.90484 1.00000
  Pb8 Pb 0.27108 0.65490 0.92015 1.00000
  I1 I 0.25838 0.02125 0.77969 1.00000
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