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Pb2IF3

Alexandria ALEX

Alex-ID: agm002147656 · Space group: Cmcm (#63)

Basic Information

Formula
Pb2IF3
Alex-ID
agm002147656
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
312.25
ų
Cell a
4.4512
Å
Cell b
7.7337
Å
Cell c
9.4730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2IF3
Pb
4.00 · 33.3%
I
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-2.1307
eV/atom
Corrected total energy
-52.0251
eV
Raw total energy
-52.0251
eV

Electronic Structure

Indirect band gap
2.8259
eV
Direct band gap
2.8296
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_88_spg20

Decomposition

PbI2 PbF2

Computed at

2018-06-12 13:24:26

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: agm002147656).

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 agm002147656
data_agm002147656
_cell_length_a     4.45119
_cell_length_b     7.73367
_cell_length_c     9.47305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.75831
_cell_volume       312.25119
_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 0.64032 0.28123 0.71575 1.00000
  Pb2 Pb 0.64029 0.28110 0.28427 1.00000
  Pb3 Pb 0.35971 0.71890 0.78427 1.00000
  Pb4 Pb 0.35968 0.71877 0.21575 1.00000
  I1 I 0.00752 0.01511 0.00001 1.00000
  I2 I 0.99248 0.98489 0.50001 1.00000
  F1 F 0.70407 0.40817 0.49999 1.00000
  F2 F 0.29593 0.59183 0.99999 1.00000
  F3 F 0.20548 0.41105 0.71484 1.00000
  F4 F 0.79454 0.58906 0.78514 1.00000
  F5 F 0.20546 0.41094 0.28514 1.00000
  F6 F 0.79452 0.58895 0.21484 1.00000
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