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FeI2

Alexandria ALEX

Alex-ID: agm073402679 · Space group: P1 (#1)

Basic Information

Formula
FeI2
Alex-ID
agm073402679
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
389.95
ų
Cell a
7.6413
Å
Cell b
8.1112
Å
Cell c
8.1454
Å
α angle
115.50
°
β angle
121.05
°
γ angle
79.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeI2
Fe
3.00 · 33.3%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-35.8499
eV
Raw total energy
-35.8499
eV

Electronic Structure

Indirect band gap
0.3847
eV
Direct band gap
0.3847
eV
DOS at Fermi level
-0.3675
Total magnetisation
11.9165
μB

Additional Information

Prototype ID

AB2_2278_spg12

Decomposition

FeI2

Computed at

2025-01-06 12:33:43

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: agm073402679).

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 agm073402679
data_agm073402679
_cell_length_a     7.64126
_cell_length_b     8.11119
_cell_length_c     8.14535
_cell_angle_alpha  115.49729
_cell_angle_beta   121.05326
_cell_angle_gamma  79.27359
_cell_volume       389.95175
_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 0.06861 0.51678 0.06685 1.00000
  Fe2 Fe 0.99697 0.80316 0.92958 1.00000
  Fe3 Fe 0.93412 0.17973 0.00347 1.00000
  I1 I 0.70732 0.46911 0.00762 1.00000
  I2 I 0.98550 0.45397 0.68964 1.00000
  I3 I 0.99541 0.94980 0.69512 1.00000
  I4 I 0.29665 0.82434 0.29715 1.00000
  I5 I 0.71257 0.97788 0.01943 1.00000
  I6 I 0.30284 0.32524 0.29114 1.00000
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