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Hf3Al3FeAu2

Alexandria ALEX

Alex-ID: agm038746485 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hf3Al3FeAu2
Alex-ID
agm038746485
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
315.56
ų
Cell a
7.2511
Å
Cell b
7.2511
Å
Cell c
6.9301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Al3FeAu2
Hf
6.00 · 33.3%
Al
6.00 · 33.3%
Fe
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5609
eV/atom
Corrected total energy
-122.3243
eV
Raw total energy
-122.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
8.0947
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

Hf3Al3FeAu2

Computed at

2024-08-25 02:16:44.032812

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: agm038746485).

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 agm038746485
data_agm038746485
_cell_length_a     7.25107
_cell_length_b     7.25107
_cell_length_c     6.93011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.55502
_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 0.42698 0.37863 0.00000 1.00000
  Hf2 Hf 0.95165 0.57302 0.00000 1.00000
  Hf3 Hf 0.62137 0.04835 0.00000 1.00000
  Hf4 Hf 0.97456 0.58667 0.50000 1.00000
  Hf5 Hf 0.41333 0.38790 0.50000 1.00000
  Hf6 Hf 0.61210 0.02544 0.50000 1.00000
  Al1 Al 0.27281 0.99758 0.74846 1.00000
  Al2 Al 0.72476 0.72719 0.74846 1.00000
  Al3 Al 0.00242 0.27524 0.74846 1.00000
  Al4 Al 0.27281 0.99758 0.25154 1.00000
  Al5 Al 0.72476 0.72719 0.25154 1.00000
  Al6 Al 0.00242 0.27524 0.25154 1.00000
  Fe1 Fe 0.66667 0.33333 0.26780 1.00000
  Fe2 Fe 0.66667 0.33333 0.73220 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.33333 0.66667 0.77217 1.00000
  Au4 Au 0.33333 0.66667 0.22783 1.00000
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