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HfAl3Fe8

Alexandria ALEX

Alex-ID: agm005993512 · Space group: P3m1 (#156)

Basic Information

Formula
HfAl3Fe8
Alex-ID
agm005993512
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
153.01
ų
Cell a
4.7761
Å
Cell b
4.7761
Å
Cell c
7.7452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl3Fe8
Hf
1.00 · 8.3%
Al
3.00 · 25.0%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2078
eV/atom
Corrected total energy
-91.3858
eV
Raw total energy
-91.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3159
Total magnetisation
12.5095
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

HfAlFe4 Hf(AlFe)6 AlFe4

Computed at

2023-09-11 18:38:15

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: agm005993512).

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 agm005993512
data_agm005993512
_cell_length_a     4.77607
_cell_length_b     4.77607
_cell_length_c     7.74524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.00556
_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
  Hf1 Hf 0.00000 0.00000 0.56738 1.00000
  Al1 Al 0.66667 0.33333 0.42987 1.00000
  Al2 Al 0.66667 0.33333 0.06105 1.00000
  Al3 Al 0.00000 0.00000 0.94274 1.00000
  Fe1 Fe 0.33333 0.66667 0.49931 1.00000
  Fe2 Fe 0.33333 0.66667 0.99829 1.00000
  Fe3 Fe 0.50352 0.00704 0.75451 1.00000
  Fe4 Fe 0.50352 0.49648 0.75451 1.00000
  Fe5 Fe 0.99296 0.49648 0.75451 1.00000
  Fe6 Fe 0.16383 0.32766 0.24596 1.00000
  Fe7 Fe 0.16383 0.83617 0.24596 1.00000
  Fe8 Fe 0.67234 0.83617 0.24596 1.00000
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