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FePbI5

Alexandria ALEX

Alex-ID: agm005740643 · Space group: C2/c (#15)

Basic Information

Formula
FePbI5
Alex-ID
agm005740643
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.51
ų
Cell a
8.2425
Å
Cell b
8.2456
Å
Cell c
11.7953
Å
α angle
111.30
°
β angle
111.30
°
γ angle
86.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePbI5
Fe
2.00 · 14.3%
Pb
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.3197
eV/atom
Corrected total energy
-44.3198
eV
Raw total energy
-44.3198
eV

Electronic Structure

Indirect band gap
0.3273
eV
Direct band gap
0.3273
eV
DOS at Fermi level
-0.2285
Total magnetisation
10.0128
μB

Additional Information

Prototype ID

ABC5_258_spg15

Decomposition

Fe2PbI8 PbI2

Computed at

2023-07-17 11:58:22.069025

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: agm005740643).

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 agm005740643
data_agm005740643
_cell_length_a     8.24251
_cell_length_b     8.24556
_cell_length_c     11.79532
_cell_angle_alpha  111.29846
_cell_angle_beta   111.29609
_cell_angle_gamma  86.56428
_cell_volume       693.50740
_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
  Fe1 Fe 0.90091 0.59926 0.25005 1.00000
  Fe2 Fe 0.09909 0.40074 0.74995 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  I1 I 0.75158 0.68838 0.05228 1.00000
  I2 I 0.23421 0.64255 0.32630 1.00000
  I3 I 0.39841 0.10151 0.24998 1.00000
  I4 I 0.81205 0.74885 0.44793 1.00000
  I5 I 0.18795 0.25115 0.55207 1.00000
  I6 I 0.85726 0.26611 0.17371 1.00000
  I7 I 0.14274 0.73389 0.82629 1.00000
  I8 I 0.60159 0.89849 0.75002 1.00000
  I9 I 0.76579 0.35745 0.67370 1.00000
  I10 I 0.24842 0.31162 0.94772 1.00000
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