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HoAlFe2

Alexandria ALEX

Alex-ID: agm002249804 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HoAlFe2
Alex-ID
agm002249804
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
141.63
ų
Cell a
4.2020
Å
Cell b
4.2020
Å
Cell c
9.2619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAlFe2
Al
2.00 · 25.0%
Ho
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-51.8228
eV
Raw total energy
-51.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.8764
Total magnetisation
7.5458
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

HoAlFe2

Computed at

2018-09-16 20:47:51

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: agm002249804).

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 agm002249804
data_agm002249804
_cell_length_a     4.20203
_cell_length_b     4.20203
_cell_length_c     9.26186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.62718
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33333 0.66667 0.25000 1.00000
  Ho2 Ho 0.66667 0.33333 0.75000 1.00000
  Fe1 Fe 0.66667 0.33333 0.04453 1.00000
  Fe2 Fe 0.33333 0.66667 0.54453 1.00000
  Fe3 Fe 0.66667 0.33333 0.45547 1.00000
  Fe4 Fe 0.33333 0.66667 0.95547 1.00000
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