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Fe4(HIr)3

Alexandria ALEX

Alex-ID: agm006356465 · Space group: Cm (#8)

Basic Information

Formula
Fe4(HIr)3
Alex-ID
agm006356465
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.55
ų
Cell a
4.6401
Å
Cell b
4.6402
Å
Cell c
5.8933
Å
α angle
105.43
°
β angle
105.44
°
γ angle
109.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4(HIr)3
Fe
4.00 · 40.0%
H
3.00 · 30.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-68.8864
eV
Raw total energy
-68.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.7079
Total magnetisation
12.1702
μB

Additional Information

Prototype ID

A3B3C4_32_spg119

Decomposition

FeH Fe3Ir8 H2

Computed at

2024-02-24 09:17:53

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: agm006356465).

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 agm006356465
data_agm006356465
_cell_length_a     4.64006
_cell_length_b     4.64021
_cell_length_c     5.89330
_cell_angle_alpha  105.43495
_cell_angle_beta   105.43575
_cell_angle_gamma  109.07880
_cell_volume       106.55382
_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 0.71521 0.65503 0.87512 1.00000
  Fe2 Fe 0.46469 0.40754 0.37383 1.00000
  Fe3 Fe 0.21185 0.15854 0.87518 1.00000
  Fe4 Fe 0.96416 0.90787 0.37383 1.00000
  H1 H 0.86581 0.30872 0.79734 1.00000
  H2 H 0.41474 0.85887 0.45308 1.00000
  H3 H 0.47295 0.91622 0.81918 1.00000
  Ir1 Ir 0.08326 0.52646 0.62225 1.00000
  Ir2 Ir 0.82838 0.27153 0.09956 1.00000
  Ir3 Ir 0.35792 0.80110 0.15355 1.00000
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