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HEAS Data Platform · Materials Science Database

Fe2PbI7

Alexandria ALEX

Alex-ID: agm005862200 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2PbI7
Alex-ID
agm005862200
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
519.57
ų
Cell a
5.5018
Å
Cell b
9.8595
Å
Cell c
9.8598
Å
α angle
103.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2PbI7
Fe
2.00 · 20.0%
Pb
1.00 · 10.0%
I
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-32.1242
eV
Raw total energy
-32.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.8262
Total magnetisation
8.3671
μB

Additional Information

Prototype ID

AB2C7_254_spg65

Decomposition

Fe2PbI8 PbI2 FeI2

Computed at

2023-07-25 21:21:55.218005

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: agm005862200).

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 agm005862200
data_agm005862200
_cell_length_a     5.50181
_cell_length_b     9.85945
_cell_length_c     9.85985
_cell_angle_alpha  103.72789
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.56720
_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 0.50000 0.28107 0.28106 1.00000
  Fe2 Fe 0.50000 0.71893 0.71894 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.27751 0.27750 1.00000
  I2 I 0.00000 0.72249 0.72250 1.00000
  I3 I 0.50000 0.01788 0.28480 1.00000
  I4 I 0.50000 0.98212 0.71520 1.00000
  I5 I 0.50000 0.71521 0.98212 1.00000
  I6 I 0.50000 0.28479 0.01788 1.00000
  I7 I 0.50000 0.50000 0.50000 1.00000
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