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Fe5H2Ir3

Alexandria ALEX

Alex-ID: agm007265841 · Space group: Cm (#8)

Basic Information

Formula
Fe5H2Ir3
Alex-ID
agm007265841
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.18
ų
Cell a
4.5819
Å
Cell b
4.5819
Å
Cell c
7.5517
Å
α angle
65.58
°
β angle
65.58
°
γ angle
48.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5H2Ir3
Fe
5.00 · 50.0%
H
2.00 · 20.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-75.1770
eV
Raw total energy
-75.1770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.3860
Total magnetisation
11.6837
μB

Additional Information

Prototype ID

A2B3C5_723_spg8

Decomposition

FeH FeIr

Computed at

2024-03-26 01:19:30.618327

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: agm007265841).

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 agm007265841
data_agm007265841
_cell_length_a     4.58190
_cell_length_b     4.58190
_cell_length_c     7.55169
_cell_angle_alpha  65.57595
_cell_angle_beta   65.57595
_cell_angle_gamma  48.73280
_cell_volume       106.18064
_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 0.85603 0.85603 0.54581 1.00000
  Fe2 Fe 0.11279 0.11279 0.66464 1.00000
  Fe3 Fe 0.35391 0.35391 0.29583 1.00000
  Fe4 Fe 0.85812 0.85812 0.03693 1.00000
  Fe5 Fe 0.35695 0.35695 0.79245 1.00000
  H1 H 0.86480 0.86480 0.78757 1.00000
  H2 H 0.84526 0.84526 0.29959 1.00000
  Ir1 Ir 0.60107 0.60107 0.91617 1.00000
  Ir2 Ir 0.59786 0.59786 0.42592 1.00000
  Ir3 Ir 0.10926 0.10926 0.16575 1.00000
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