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Ho6Ga2Fe

Alexandria ALEX

Alex-ID: agm002274155 · Space group: P-62m (#189)

Basic Information

Formula
Ho6Ga2Fe
Alex-ID
agm002274155
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
223.68
ų
Cell a
3.8260
Å
Cell b
8.2163
Å
Cell c
8.2163
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ga2Fe
Ho
6.00 · 66.7%
Ga
2.00 · 22.2%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-44.3775
eV
Raw total energy
-44.3775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
11.1029
Total magnetisation
-0.3630
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ho3Fe Ho3Ga2

Computed at

2018-12-29 23:35:01

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: agm002274155).

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 agm002274155
data_agm002274155
_cell_length_a     3.82598
_cell_length_b     8.21631
_cell_length_c     8.21631
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.68012
_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 0.75720 0.75720 1.00000
  Ho2 Ho 0.00000 0.24280 1.00000 1.00000
  Ho3 Ho 0.00000 1.00000 0.24280 1.00000
  Ho4 Ho 0.50000 0.00000 0.60027 1.00000
  Ho5 Ho 0.50000 0.60027 0.00000 1.00000
  Ho6 Ho 0.50000 0.39973 0.39973 1.00000
  Ga1 Ga 0.00000 0.66667 0.33333 1.00000
  Ga2 Ga 0.00000 0.33333 0.66667 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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