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Ag2PbI4

Alexandria ALEX

Alex-ID: agm005909403 · Space group: C2/m (#12)

Basic Information

Formula
Ag2PbI4
Alex-ID
agm005909403
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.38
ų
Cell a
4.7792
Å
Cell b
7.9519
Å
Cell c
8.0231
Å
α angle
102.37
°
β angle
90.01
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PbI4
Pb
1.00 · 14.3%
I
4.00 · 57.1%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3974
eV/atom
Corrected total energy
-18.3935
eV
Raw total energy
-18.3935
eV

Electronic Structure

Indirect band gap
2.2393
eV
Direct band gap
2.2574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1936_spg12

Decomposition

PbI2 AgI

Computed at

2023-08-27 15:02:00

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: agm005909403).

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 agm005909403
data_agm005909403
_cell_length_a     4.77923
_cell_length_b     7.95190
_cell_length_c     8.02311
_cell_angle_alpha  102.36876
_cell_angle_beta   90.01315
_cell_angle_gamma  107.48953
_cell_volume       283.38047
_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 0.00000 1.00000
  I1 I 0.86911 0.73800 0.61243 1.00000
  I2 I 0.13089 0.26200 0.38757 1.00000
  I3 I 0.62902 0.25814 0.91251 1.00000
  I4 I 0.37098 0.74186 0.08749 1.00000
  Ag1 Ag 0.66736 0.33481 0.58824 1.00000
  Ag2 Ag 0.33264 0.66519 0.41176 1.00000
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