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HEAS Data Platform · Materials Science Database

Fe8Ir

Alexandria ALEX

Alex-ID: agm014108367 · Space group: C2/m (#12)

Basic Information

Formula
Fe8Ir
Alex-ID
agm014108367
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.72
ų
Cell a
6.2995
Å
Cell b
6.2995
Å
Cell c
4.8024
Å
α angle
69.54
°
β angle
110.46
°
γ angle
142.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Ir
Fe
8.00 · 88.9%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-76.7975
eV
Raw total energy
-76.7974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.7381
Total magnetisation
20.5030
μB

Additional Information

Prototype ID

AB8_9_spg139

Decomposition

Fe8Ir

Computed at

2025-03-01 01:17:14

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: agm014108367).

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 agm014108367
data_agm014108367
_cell_length_a     6.29950
_cell_length_b     6.29950
_cell_length_c     4.80243
_cell_angle_alpha  69.54155
_cell_angle_beta   110.45845
_cell_angle_gamma  142.12703
_cell_volume       108.71742
_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 0.38612 0.61388 0.93809 1.00000
  Fe2 Fe 0.61388 0.38612 0.06191 1.00000
  Fe3 Fe 0.72525 0.27475 0.61476 1.00000
  Fe4 Fe 0.16668 0.83332 0.83407 1.00000
  Fe5 Fe 0.27475 0.72525 0.38524 1.00000
  Fe6 Fe 0.83332 0.16668 0.16593 1.00000
  Fe7 Fe 0.94297 0.05703 0.72850 1.00000
  Fe8 Fe 0.05703 0.94297 0.27150 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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