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CrFeI6

Alexandria ALEX

Alex-ID: agm005793069 · Space group: C2/m (#12)

Basic Information

Formula
CrFeI6
Alex-ID
agm005793069
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.64
ų
Cell a
7.4313
Å
Cell b
7.4313
Å
Cell c
6.6000
Å
α angle
92.50
°
β angle
92.50
°
γ angle
118.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeI6
Cr
1.00 · 12.5%
Fe
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2235
eV/atom
Corrected total energy
-29.1745
eV
Raw total energy
-29.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.9793
Total magnetisation
7.4494
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

FeI2 I CrI3

Computed at

2023-07-24 19:43:19.857537

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: agm005793069).

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 agm005793069
data_agm005793069
_cell_length_a     7.43135
_cell_length_b     7.43135
_cell_length_c     6.59999
_cell_angle_alpha  92.49561
_cell_angle_beta   92.49561
_cell_angle_gamma  118.33946
_cell_volume       319.64062
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29369 0.99531 0.26811 1.00000
  I2 I 0.99531 0.29369 0.26811 1.00000
  I3 I 0.00469 0.70631 0.73189 1.00000
  I4 I 0.70631 0.00469 0.73189 1.00000
  I5 I 0.29075 0.29075 0.77266 1.00000
  I6 I 0.70925 0.70925 0.22734 1.00000
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