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Ho3Fe2Ni7

Alexandria ALEX

Alex-ID: agm005618656 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Fe2Ni7
Alex-ID
agm005618656
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.72
ų
Cell a
4.9894
Å
Cell b
4.9894
Å
Cell c
8.6012
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Fe2Ni7
Ho
3.00 · 25.0%
Fe
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3589
eV/atom
Corrected total energy
-75.4547
eV
Raw total energy
-75.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8098
Total magnetisation
6.1289
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

HoNi3 HoNi2 Fe

Computed at

2023-06-13 06:05:53.324782

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: agm005618656).

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 agm005618656
data_agm005618656
_cell_length_a     4.98939
_cell_length_b     4.98939
_cell_length_c     8.60125
_cell_angle_alpha  73.13973
_cell_angle_beta   73.13973
_cell_angle_gamma  60.00003
_cell_volume       174.72457
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.86126 0.86126 0.41621 1.00000
  Ho3 Ho 0.13874 0.13874 0.58379 1.00000
  Fe1 Fe 0.66717 0.66717 0.99848 1.00000
  Fe2 Fe 0.33283 0.33283 0.00152 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.91797 0.41885 0.24434 1.00000
  Ni3 Ni 0.41885 0.91797 0.24434 1.00000
  Ni4 Ni 0.41885 0.41885 0.24434 1.00000
  Ni5 Ni 0.08203 0.58115 0.75566 1.00000
  Ni6 Ni 0.58115 0.58115 0.75566 1.00000
  Ni7 Ni 0.58115 0.08203 0.75566 1.00000
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