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HfAl3Cu2

Alexandria ALEX

Alex-ID: agm002248564 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
HfAl3Cu2
Alex-ID
agm002248564
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
92.88
ų
Cell a
3.9487
Å
Cell b
5.2116
Å
Cell c
5.2116
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl3Cu2
Hf
1.00 · 16.7%
Al
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-30.7090
eV
Raw total energy
-30.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Hf(AlCu)6 Hf2Al5Cu Hf2Al3Cu

Computed at

2018-09-02 06:12:30

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: agm002248564).

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 agm002248564
data_agm002248564
_cell_length_a     3.94868
_cell_length_b     5.21163
_cell_length_c     5.21163
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.88153
_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 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.66667 0.66667 1.00000
  Cu2 Cu 0.00000 0.33333 0.33333 1.00000
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