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FeHIr

Alexandria ALEX

Alex-ID: agm005690740 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
FeHIr
Alex-ID
agm005690740
Elements
3
Sites
3
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
28.90
ų
Cell a
3.7523
Å
Cell b
2.7756
Å
Cell c
2.7751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHIr
Fe
1.00 · 33.3%
H
1.00 · 33.3%
Ir
1.00 · 33.3%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
0.0343
eV/atom
Corrected total energy
-20.4606
eV
Raw total energy
-20.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.3534
Total magnetisation
2.8944
μB

Additional Information

Prototype ID

ABC_195_spg123

Decomposition

FeH Fe3Ir8 H2

Computed at

2023-06-17 14:10:12.076540

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: agm005690740).

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 agm005690740
data_agm005690740
_cell_length_a     3.75229
_cell_length_b     2.77561
_cell_length_c     2.77510
_cell_angle_alpha  90.00489
_cell_angle_beta   90.00252
_cell_angle_gamma  90.00110
_cell_volume       28.90236
_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 0.27406 0.85636 0.68982 1.00000
  H1 H 0.27445 0.35639 0.18948 1.00000
  Ir1 Ir 0.77417 0.35641 0.18953 1.00000
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