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Fe2I6Cl

Alexandria ALEX

Alex-ID: agm005652559 · Space group: C2/c (#15)

Basic Information

Formula
Fe2I6Cl
Alex-ID
agm005652559
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
828.78
ų
Cell a
10.7821
Å
Cell b
10.7821
Å
Cell c
8.9763
Å
α angle
104.73
°
β angle
104.73
°
γ angle
115.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2I6Cl
Fe
4.00 · 22.2%
I
12.00 · 66.7%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
-0.0376
eV/atom
Corrected total energy
-55.6364
eV
Raw total energy
-55.6364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.9891
Total magnetisation
12.6095
μB

Additional Information

Prototype ID

AB2C6_2152_spg15

Decomposition

FeI2 I FeCl2

Computed at

2023-07-07 00:59:10.003469

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: agm005652559).

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 agm005652559
data_agm005652559
_cell_length_a     10.78209
_cell_length_b     10.78210
_cell_length_c     8.97630
_cell_angle_alpha  104.73449
_cell_angle_beta   104.73411
_cell_angle_gamma  115.42380
_cell_volume       828.78411
_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 0.46809 0.22004 0.28416 1.00000
  Fe2 Fe 0.77996 0.53191 0.21584 1.00000
  Fe3 Fe 0.53191 0.77996 0.71584 1.00000
  Fe4 Fe 0.22004 0.46809 0.78416 1.00000
  I1 I 0.27049 0.52323 0.52792 1.00000
  I2 I 0.47677 0.72951 0.97208 1.00000
  I3 I 0.72951 0.47677 0.47208 1.00000
  I4 I 0.52323 0.27049 0.02792 1.00000
  I5 I 0.81423 0.56586 0.95864 1.00000
  I6 I 0.43414 0.18577 0.54136 1.00000
  I7 I 0.18577 0.43414 0.04136 1.00000
  I8 I 0.56586 0.81423 0.45864 1.00000
  I9 I 0.21805 0.97774 0.09422 1.00000
  I10 I 0.02226 0.78195 0.40578 1.00000
  I11 I 0.78195 0.02226 0.90578 1.00000
  I12 I 0.97774 0.21805 0.59422 1.00000
  Cl1 Cl 0.87869 0.12131 0.25000 1.00000
  Cl2 Cl 0.12131 0.87869 0.75000 1.00000
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