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InFe2

Alexandria ALEX

Alex-ID: agm002149685 · Space group: P-62m (#189)

Basic Information

Formula
InFe2
Alex-ID
agm002149685
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
136.04
ų
Cell a
2.7233
Å
Cell b
7.5948
Å
Cell c
7.5948
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2
Fe
6.00 · 66.7%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3485
eV/atom
Formation energy
0.3485
eV/atom
Corrected total energy
-55.9484
eV
Raw total energy
-55.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4287
Total magnetisation
15.0065
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Fe In

Computed at

2018-07-07 20:54:13

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: agm002149685).

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 agm002149685
data_agm002149685
_cell_length_a     2.72333
_cell_length_b     7.59476
_cell_length_c     7.59476
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.03776
_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 0.00000 0.68899 0.68899 1.00000
  Fe2 Fe 0.00000 0.31101 1.00000 1.00000
  Fe3 Fe 0.00000 1.00000 0.31101 1.00000
  Fe4 Fe 0.50000 0.35576 0.35576 1.00000
  Fe5 Fe 0.50000 0.64424 1.00000 1.00000
  Fe6 Fe 0.50000 1.00000 0.64424 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.66667 0.33333 1.00000
  In3 In 0.00000 0.33333 0.66667 1.00000
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