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Ho2GaFe3

Alexandria ALEX

Alex-ID: agm030896738 · Space group: R-3m (#166)

Basic Information

Formula
Ho2GaFe3
Alex-ID
agm030896738
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.65
ų
Cell a
5.1998
Å
Cell b
5.1998
Å
Cell c
5.1998
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2GaFe3
Ho
2.00 · 33.3%
Ga
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-38.8729
eV
Raw total energy
-38.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7967
Total magnetisation
4.4026
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

HoGa Ho5Fe19 HoFe2

Computed at

2025-04-13 15:53:24

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: agm030896738).

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 agm030896738
data_agm030896738
_cell_length_a     5.19981
_cell_length_b     5.19981
_cell_length_c     5.19981
_cell_angle_alpha  59.66272
_cell_angle_beta   59.66272
_cell_angle_gamma  59.66272
_cell_volume       98.65209
_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 0.12199 0.12199 0.12199 1.00000
  Ho2 Ho 0.87801 0.87801 0.87801 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
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