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AgPbI3

Alexandria ALEX

Alex-ID: agm071129645 · Space group: P4_332 (#212)

Basic Information

Formula
AgPbI3
Alex-ID
agm071129645
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,122.64
ų
Cell a
10.3931
Å
Cell b
10.3931
Å
Cell c
10.3931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPbI3
Ag
4.00 · 20.0%
Pb
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.3986
eV/atom
Corrected total energy
-52.8120
eV
Raw total energy
-52.8120
eV

Electronic Structure

Indirect band gap
2.2928
eV
Direct band gap
2.2928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

PbI2 AgI

Computed at

2024-08-05 14:49:31.538983

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: agm071129645).

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 agm071129645
data_agm071129645
_cell_length_a     10.39313
_cell_length_b     10.39313
_cell_length_c     10.39313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1122.63543
_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 0.12500 0.12500 0.12500 1.00000
  Ag2 Ag 0.37500 0.87500 0.62500 1.00000
  Ag3 Ag 0.87500 0.62500 0.37500 1.00000
  Ag4 Ag 0.62500 0.37500 0.87500 1.00000
  Pb1 Pb 0.62500 0.62500 0.62500 1.00000
  Pb2 Pb 0.87500 0.37500 0.12500 1.00000
  Pb3 Pb 0.37500 0.12500 0.87500 1.00000
  Pb4 Pb 0.12500 0.87500 0.37500 1.00000
  I1 I 0.62500 0.18807 0.06193 1.00000
  I2 I 0.87500 0.81193 0.56193 1.00000
  I3 I 0.37500 0.68807 0.43807 1.00000
  I4 I 0.12500 0.31193 0.93807 1.00000
  I5 I 0.06193 0.62500 0.18807 1.00000
  I6 I 0.56193 0.87500 0.81193 1.00000
  I7 I 0.43807 0.37500 0.68807 1.00000
  I8 I 0.93807 0.12500 0.31193 1.00000
  I9 I 0.18807 0.06193 0.62500 1.00000
  I10 I 0.81193 0.56193 0.87500 1.00000
  I11 I 0.68807 0.43807 0.37500 1.00000
  I12 I 0.31193 0.93807 0.12500 1.00000
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