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Ho6AlFe2

Alexandria ALEX

Alex-ID: agm005707461 · Space group: Immm (#71)

Basic Information

Formula
Ho6AlFe2
Alex-ID
agm005707461
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
439.43
ų
Cell a
8.3004
Å
Cell b
8.3004
Å
Cell c
8.3004
Å
α angle
106.71
°
β angle
110.40
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6AlFe2
Ho
12.00 · 66.7%
Al
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1368
eV/atom
Corrected total energy
-98.7467
eV
Raw total energy
-98.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.0906
Total magnetisation
3.8296
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho6AlFe2

Computed at

2023-07-12 08:39:48.920581

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: agm005707461).

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 agm005707461
data_agm005707461
_cell_length_a     8.30038
_cell_length_b     8.30038
_cell_length_c     8.30038
_cell_angle_alpha  106.70825
_cell_angle_beta   110.40128
_cell_angle_gamma  111.34043
_cell_volume       439.42802
_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 0.52785 0.71506 0.81280 1.00000
  Ho2 Ho 0.47215 0.28494 0.18720 1.00000
  Ho3 Ho 0.09774 0.28494 0.81280 1.00000
  Ho4 Ho 0.90226 0.71506 0.18720 1.00000
  Ho5 Ho 0.79239 0.76866 0.56105 1.00000
  Ho6 Ho 0.20761 0.23134 0.43895 1.00000
  Ho7 Ho 0.20761 0.76866 0.97627 1.00000
  Ho8 Ho 0.79239 0.23134 0.02373 1.00000
  Ho9 Ho 0.70389 0.39018 0.68629 1.00000
  Ho10 Ho 0.29611 0.60982 0.31371 1.00000
  Ho11 Ho 0.29611 0.98240 0.68629 1.00000
  Ho12 Ho 0.70389 0.01760 0.31371 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.39061 0.89061 1.00000
  Fe2 Fe 0.50000 0.60939 0.10939 1.00000
  Fe3 Fe 0.61758 1.00000 0.61758 1.00000
  Fe4 Fe 0.38242 0.00000 0.38242 1.00000
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