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Hf3Al3FeCu2

Alexandria ALEX

Alex-ID: agm034983350 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hf3Al3FeCu2
Alex-ID
agm034983350
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
289.79
ų
Cell a
7.0429
Å
Cell b
7.0429
Å
Cell c
6.7461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Al3FeCu2
Hf
6.00 · 33.3%
Al
6.00 · 33.3%
Fe
2.00 · 11.1%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4290
eV/atom
Corrected total energy
-123.4815
eV
Raw total energy
-123.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.3180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Hf3Al3FeCu2

Computed at

2024-09-25 11:56:49.157151

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: agm034983350).

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 agm034983350
data_agm034983350
_cell_length_a     7.04290
_cell_length_b     7.04290
_cell_length_c     6.74615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.79378
_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 0.74625 0.05770 0.00000 1.00000
  Hf2 Hf 0.31146 0.25375 0.00000 1.00000
  Hf3 Hf 0.94230 0.68854 0.00000 1.00000
  Hf4 Hf 0.31145 0.25375 0.50000 1.00000
  Hf5 Hf 0.74625 0.05771 0.50000 1.00000
  Hf6 Hf 0.94229 0.68855 0.50000 1.00000
  Al1 Al 0.58995 0.65908 0.75000 1.00000
  Al2 Al 0.06913 0.41005 0.75000 1.00000
  Al3 Al 0.34092 0.93087 0.75000 1.00000
  Al4 Al 0.58995 0.65908 0.25000 1.00000
  Al5 Al 0.06913 0.41005 0.25000 1.00000
  Al6 Al 0.34092 0.93087 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.25001 1.00000
  Fe2 Fe 0.00000 0.00000 0.74999 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.33333 0.66667 0.50000 1.00000
  Cu3 Cu 0.66667 0.33333 0.75001 1.00000
  Cu4 Cu 0.66667 0.33333 0.24999 1.00000
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