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Fe(HIr)2

Alexandria ALEX

Alex-ID: agm002981908 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Fe(HIr)2
Alex-ID
agm002981908
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
98.48
ų
Cell a
5.8171
Å
Cell b
5.8171
Å
Cell c
2.9104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HIr)2
H
4.00 · 40.0%
Ir
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.2115
eV/atom
Corrected total energy
-63.2129
eV
Raw total energy
-63.2128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9079
Total magnetisation
6.9690
μB

Additional Information

Prototype ID

AB2C2_191_spg127

Decomposition

FeH Fe3Ir8 H2

Computed at

2017-02-01 19:30:07

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: agm002981908).

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 agm002981908
data_agm002981908
_cell_length_a     5.81708
_cell_length_b     5.81708
_cell_length_c     2.91044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.48466
_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
  H1 H 0.28534 0.78534 0.00000 1.00000
  H2 H 0.78534 0.71466 0.00000 1.00000
  H3 H 0.71466 0.21466 0.00000 1.00000
  H4 H 0.21466 0.28534 0.00000 1.00000
  Ir1 Ir 0.16173 0.66173 0.50000 1.00000
  Ir2 Ir 0.66173 0.83827 0.50000 1.00000
  Ir3 Ir 0.83827 0.33827 0.50000 1.00000
  Ir4 Ir 0.33827 0.16173 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
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