Navigation

HEAS Data Platform · Materials Science Database

FeI3

Alexandria ALEX

Alex-ID: agm080694527 · Space group: P1 (#1)

Basic Information

Formula
FeI3
Alex-ID
agm080694527
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
908.05
ų
Cell a
9.6228
Å
Cell b
11.0213
Å
Cell c
10.8983
Å
α angle
100.10
°
β angle
115.28
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeI3
Fe
4.00 · 25.0%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-54.4685
eV
Raw total energy
-54.4685
eV

Electronic Structure

Indirect band gap
0.3288
eV
Direct band gap
0.3410
eV
DOS at Fermi level
1.8503
Total magnetisation
18.0002
μB

Additional Information

Prototype ID

AB3_5145_spg2

Decomposition

FeI2 I

Computed at

2025-02-26 21:07:06

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: agm080694527).

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 agm080694527
data_agm080694527
_cell_length_a     9.62277
_cell_length_b     11.02127
_cell_length_c     10.89829
_cell_angle_alpha  100.09866
_cell_angle_beta   115.28376
_cell_angle_gamma  110.10362
_cell_volume       908.04642
_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 0.30346 0.99616 0.02785 1.00000
  Fe2 Fe 0.00124 0.94038 0.57454 1.00000
  Fe3 Fe 0.11879 0.48184 0.20182 1.00000
  Fe4 Fe 0.35787 0.37779 0.25719 1.00000
  I1 I 0.53973 0.42844 0.52297 1.00000
  I2 I 0.89671 0.49461 0.98350 1.00000
  I3 I 0.47640 0.89422 0.97531 1.00000
  I4 I 0.82580 0.06374 0.49432 1.00000
  I5 I 0.30969 0.08096 0.65029 1.00000
  I6 I 0.03002 0.21788 0.15349 1.00000
  I7 I 0.45726 0.26859 0.09024 1.00000
  I8 I 0.16332 0.60007 0.44586 1.00000
  I9 I 0.26887 0.95394 0.23308 1.00000
  I10 I 0.85866 0.70087 0.37525 1.00000
  I11 I 0.98086 0.88719 0.80011 1.00000
  I12 I 0.41132 0.61332 0.21417 1.00000
Get direct link