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Hf4Fe3Ir

Alexandria ALEX

Alex-ID: agm053246554 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf4Fe3Ir
Alex-ID
agm053246554
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.89
ų
Cell a
5.5162
Å
Cell b
5.5162
Å
Cell c
4.4918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Fe3Ir
Hf
4.00 · 50.0%
Fe
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-77.9409
eV
Raw total energy
-77.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.2220
Total magnetisation
1.0481
μB

Additional Information

Prototype ID

AB3C4_335_spg65

Decomposition

HfFe Hf5Ir3 HfFe2

Computed at

2025-03-02 09:40:25

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: agm053246554).

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 agm053246554
data_agm053246554
_cell_length_a     5.51625
_cell_length_b     5.51625
_cell_length_c     4.49176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43108
_cell_volume       128.89476
_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
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.75783 0.75783 0.50000 1.00000
  Hf4 Hf 0.24217 0.24217 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.24913 0.75087 0.50000 1.00000
  Fe3 Fe 0.75087 0.24913 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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