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Ga9Fe2I

Alexandria ALEX

Alex-ID: agm101780591 · Space group: P6/mmm (#191)

Basic Information

Formula
Ga9Fe2I
Alex-ID
agm101780591
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.90
ų
Cell a
8.1919
Å
Cell b
8.1919
Å
Cell c
3.6634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga9Fe2I
Ga
9.00 · 75.0%
Fe
2.00 · 16.7%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-46.5384
eV
Raw total energy
-46.5384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5720
Total magnetisation
1.4339
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Ga2I3 Ga3Fe Ga

Computed at

2025-05-19 11:50:51

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: agm101780591).

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 agm101780591
data_agm101780591
_cell_length_a     8.19186
_cell_length_b     8.19186
_cell_length_c     3.66344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.90467
_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
  Ga1 Ga 0.59015 0.79507 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.20493 0.40985 0.50000 1.00000
  Ga5 Ga 0.40985 0.20493 0.50000 1.00000
  Ga6 Ga 0.79507 0.20493 0.50000 1.00000
  Ga7 Ga 0.79507 0.59015 0.50000 1.00000
  Ga8 Ga 0.50000 0.00000 0.00000 1.00000
  Ga9 Ga 0.20493 0.79507 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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