Navigation

HEAS Data Platform · Materials Science Database

FeAuI2

Alexandria ALEX

Alex-ID: agm002829900 · Space group: I-42d (#122)

Basic Information

Formula
FeAuI2
Alex-ID
agm002829900
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
252.60
ų
Cell a
6.3698
Å
Cell b
6.3698
Å
Cell c
7.6842
Å
α angle
65.51
°
β angle
65.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAuI2
I
4.00 · 50.0%
Au
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4235
eV/atom
Formation energy
0.2843
eV/atom
Corrected total energy
-27.4064
eV
Raw total energy
-27.4064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
1.7072
Total magnetisation
6.0219
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Au FeI2

Computed at

2016-03-18 09:35:31

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: agm002829900).

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 agm002829900
data_agm002829900
_cell_length_a     6.36976
_cell_length_b     6.36976
_cell_length_c     7.68421
_cell_angle_alpha  65.51403
_cell_angle_beta   65.51403
_cell_angle_gamma  90.00000
_cell_volume       252.60326
_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
  I1 I 0.59516 0.12500 0.25000 1.00000
  I2 I 0.15484 0.62500 0.25000 1.00000
  I3 I 0.37500 0.40484 0.75000 1.00000
  I4 I 0.87500 0.84516 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
Get direct link