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HoFe3Ir2

Alexandria ALEX

Alex-ID: agm035190885 · Space group: Cmmm (#65)

Basic Information

Formula
HoFe3Ir2
Alex-ID
agm035190885
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
93.20
ų
Cell a
5.0909
Å
Cell b
5.0909
Å
Cell c
4.0000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe3Ir2
Ho
1.00 · 16.7%
Fe
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.2948
eV/atom
Corrected total energy
-49.4576
eV
Raw total energy
-49.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
5.1214
Total magnetisation
6.9945
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Fe HoIr2

Computed at

2024-09-13 13:57:45.959321

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: agm035190885).

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 agm035190885
data_agm035190885
_cell_length_a     5.09093
_cell_length_b     5.09093
_cell_length_c     3.99996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.96763
_cell_volume       93.20304
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.15364 0.84636 0.00000 1.00000
  Fe2 Fe 0.84636 0.15364 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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