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Pb2I3F

Alexandria ALEX

Alex-ID: agm005691783 · Space group: C2/m (#12)

Basic Information

Formula
Pb2I3F
Alex-ID
agm005691783
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
495.66
ų
Cell a
4.5516
Å
Cell b
9.6022
Å
Cell c
12.1390
Å
α angle
105.45
°
β angle
90.00
°
γ angle
103.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2I3F
Pb
4.00 · 33.3%
I
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-40.0943
eV
Raw total energy
-40.0943
eV

Electronic Structure

Indirect band gap
1.9170
eV
Direct band gap
1.9170
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_465_spg12

Decomposition

PbI2 PbF2

Computed at

2023-08-17 21:54:00.564425

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: agm005691783).

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 agm005691783
data_agm005691783
_cell_length_a     4.55157
_cell_length_b     9.60215
_cell_length_c     12.13902
_cell_angle_alpha  105.44967
_cell_angle_beta   90.00000
_cell_angle_gamma  103.71001
_cell_volume       495.66343
_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 0.08794 0.17587 0.77278 1.00000
  Pb2 Pb 0.91206 0.82413 0.22722 1.00000
  Pb3 Pb 0.39988 0.79976 0.54152 1.00000
  Pb4 Pb 0.60012 0.20024 0.45848 1.00000
  I1 I 0.91368 0.82735 0.74352 1.00000
  I2 I 0.08632 0.17265 0.25648 1.00000
  I3 I 0.36467 0.72934 0.04767 1.00000
  I4 I 0.63533 0.27066 0.95233 1.00000
  I5 I 0.20953 0.41907 0.62083 1.00000
  I6 I 0.79047 0.58093 0.37917 1.00000
  F1 F 0.53856 0.07712 0.61639 1.00000
  F2 F 0.46144 0.92288 0.38361 1.00000
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