Navigation

HEAS Data Platform · Materials Science Database

Fe(HI3)2

Alexandria ALEX

Alex-ID: agm005685598 · Space group: P-1 (#2)

Basic Information

Formula
Fe(HI3)2
Alex-ID
agm005685598
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.57
ų
Cell a
4.1864
Å
Cell b
13.7454
Å
Cell c
8.1299
Å
α angle
46.11
°
β angle
78.21
°
γ angle
86.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HI3)2
Fe
1.00 · 11.1%
H
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.0163
eV/atom
Corrected total energy
-24.3896
eV
Raw total energy
-24.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
4.5357
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

AB2C6_2455_spg2

Decomposition

H6I I FeI2

Computed at

2023-07-07 09:06:40.488155

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: agm005685598).

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 agm005685598
data_agm005685598
_cell_length_a     4.18642
_cell_length_b     13.74538
_cell_length_c     8.12991
_cell_angle_alpha  46.11140
_cell_angle_beta   78.20711
_cell_angle_gamma  86.81920
_cell_volume       327.56817
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.98881 0.83412 0.99857 1.00000
  H2 H 0.01119 0.16588 0.00143 1.00000
  I1 I 0.86895 0.86085 0.70902 1.00000
  I2 I 0.13105 0.13915 0.29098 1.00000
  I3 I 0.94241 0.21740 0.75085 1.00000
  I4 I 0.38240 0.45665 0.78771 1.00000
  I5 I 0.05759 0.78260 0.24915 1.00000
  I6 I 0.61760 0.54335 0.21229 1.00000
Get direct link