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HoFeNi

Alexandria ALEX

Alex-ID: agm005484389 · Space group: Imma (#74)

Basic Information

Formula
HoFeNi
Alex-ID
agm005484389
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
93.96
ų
Cell a
5.1226
Å
Cell b
5.1226
Å
Cell c
5.1226
Å
α angle
122.20
°
β angle
119.18
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFeNi
Ho
2.00 · 33.3%
Fe
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-39.1237
eV
Raw total energy
-39.1237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
5.2579
Total magnetisation
4.0884
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe HoNi

Computed at

2023-03-20 19:51:35.371339

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: agm005484389).

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 agm005484389
data_agm005484389
_cell_length_a     5.12263
_cell_length_b     5.12263
_cell_length_c     5.12263
_cell_angle_alpha  122.19878
_cell_angle_beta   119.18201
_cell_angle_gamma  88.82857
_cell_volume       93.95591
_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 0.87160 0.12160 0.75000 1.00000
  Ho2 Ho 0.12840 0.87840 0.25000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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