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Fe4ICl8

Alexandria ALEX

Alex-ID: agm097300544 · Space group: Cm (#8)

Basic Information

Formula
Fe4ICl8
Alex-ID
agm097300544
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.22
ų
Cell a
3.6741
Å
Cell b
9.8719
Å
Cell c
10.2710
Å
α angle
103.69
°
β angle
89.93
°
γ angle
100.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4ICl8
Fe
4.00 · 30.8%
I
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.9828
eV/atom
Corrected total energy
-58.2082
eV
Raw total energy
-58.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
14.7424
Total magnetisation
16.9344
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

I FeCl2

Computed at

2025-06-21 02:11:56

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: agm097300544).

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 agm097300544
data_agm097300544
_cell_length_a     3.67405
_cell_length_b     9.87189
_cell_length_c     10.27104
_cell_angle_alpha  103.68702
_cell_angle_beta   89.93061
_cell_angle_gamma  100.76064
_cell_volume       355.22467
_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 0.20948 0.03117 0.15847 1.00000
  Fe2 Fe 0.01813 0.65157 0.24283 1.00000
  Fe3 Fe 0.94300 0.50239 0.61671 1.00000
  Fe4 Fe 0.71318 0.04395 0.53706 1.00000
  I1 I 0.76812 0.14747 0.04010 1.00000
  Cl1 Cl 0.09218 0.79762 0.07499 1.00000
  Cl2 Cl 0.45229 0.51923 0.12529 1.00000
  Cl3 Cl 0.83652 0.28992 0.67172 1.00000
  Cl4 Cl 0.93446 0.48529 0.39647 1.00000
  Cl5 Cl 0.25261 0.12011 0.38609 1.00000
  Cl6 Cl 0.59329 0.80280 0.37617 1.00000
  Cl7 Cl 0.50548 0.62753 0.71758 1.00000
  Cl8 Cl 0.18126 0.98093 0.65651 1.00000
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