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FeI

Alexandria ALEX

Alex-ID: agm004444355 · Space group: P6_3/m (#176)

Basic Information

Formula
FeI
Alex-ID
agm004444355
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
371.29
ų
Cell a
10.3978
Å
Cell b
10.3978
Å
Cell c
3.9656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeI
Fe
6.00 · 50.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4078
eV/atom
Formation energy
0.2685
eV/atom
Corrected total energy
-56.8543
eV
Raw total energy
-56.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5467
Total magnetisation
18.0004
μB

Additional Information

Prototype ID

AB_2155_spg176

Decomposition

FeI2 Fe

Computed at

2022-05-30 03:32:03.163123

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: agm004444355).

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 agm004444355
data_agm004444355
_cell_length_a     10.39780
_cell_length_b     10.39780
_cell_length_c     3.96556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       371.29412
_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 0.57480 0.02031 0.25000 1.00000
  Fe2 Fe 0.55449 0.57480 0.75000 1.00000
  Fe3 Fe 0.97969 0.55449 0.25000 1.00000
  Fe4 Fe 0.42520 0.97969 0.75000 1.00000
  Fe5 Fe 0.44551 0.42520 0.25000 1.00000
  Fe6 Fe 0.02031 0.44551 0.75000 1.00000
  I1 I 0.85954 0.25896 0.25000 1.00000
  I2 I 0.60058 0.85954 0.75000 1.00000
  I3 I 0.74104 0.60058 0.25000 1.00000
  I4 I 0.14046 0.74104 0.75000 1.00000
  I5 I 0.39942 0.14046 0.25000 1.00000
  I6 I 0.25896 0.39942 0.75000 1.00000
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