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FeI5O3

Alexandria ALEX

Alex-ID: agm072461237 · Space group: P1 (#1)

Basic Information

Formula
FeI5O3
Alex-ID
agm072461237
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
339.94
ų
Cell a
4.2663
Å
Cell b
6.8773
Å
Cell c
11.8998
Å
α angle
80.02
°
β angle
82.32
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeI5O3
Fe
1.00 · 11.1%
I
5.00 · 55.6%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3698
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-34.0372
eV
Raw total energy
-29.1974
eV

Electronic Structure

Indirect band gap
0.7460
eV
Direct band gap
1.0739
eV
DOS at Fermi level
-0.0466
Total magnetisation
4.9506
μB

Additional Information

Prototype ID

AB3C5_1282_spg1

Decomposition

Fe2O3 Fe(IO3)3 I

Computed at

2024-09-24 22:23:59.109222

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: agm072461237).

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 agm072461237
data_agm072461237
_cell_length_a     4.26634
_cell_length_b     6.87734
_cell_length_c     11.89982
_cell_angle_alpha  80.02295
_cell_angle_beta   82.31658
_cell_angle_gamma  92.60811
_cell_volume       339.94130
_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 0.96835 0.97094 0.07896 1.00000
  I1 I 0.42853 0.07043 0.20292 1.00000
  I2 I 0.94678 0.60481 0.08801 1.00000
  I3 I 0.05854 0.16542 0.87823 1.00000
  I4 I 0.64029 0.27079 0.51856 1.00000
  I5 I 0.37000 0.76155 0.53524 1.00000
  O1 O 0.65087 0.59575 0.46653 1.00000
  O2 O 0.69689 0.93976 0.55651 1.00000
  O3 O 0.23976 0.62054 0.67505 1.00000
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