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HoFeIr

Alexandria ALEX

Alex-ID: agm005691658 · Space group: Imma (#74)

Basic Information

Formula
HoFeIr
Alex-ID
agm005691658
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
102.27
ų
Cell a
5.0245
Å
Cell b
5.2411
Å
Cell c
5.2411
Å
α angle
63.90
°
β angle
61.36
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFeIr
Ho
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.5690
eV/atom
Corrected total energy
-47.2185
eV
Raw total energy
-47.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.6433
Total magnetisation
4.5815
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ho4Ir3 Ho2FeIr3 Fe

Computed at

2023-06-17 07:35:28.649851

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: agm005691658).

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 agm005691658
data_agm005691658
_cell_length_a     5.02454
_cell_length_b     5.24114
_cell_length_c     5.24114
_cell_angle_alpha  63.89920
_cell_angle_beta   61.35795
_cell_angle_gamma  61.35795
_cell_volume       102.27456
_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
  Ho1 Ho 0.87796 0.37204 0.37204 1.00000
  Ho2 Ho 0.12204 0.62796 0.62796 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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