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HfAl

Alexandria ALEX

Alex-ID: agm004469245 · Space group: I-43m (#217)

Basic Information

Formula
HfAl
Alex-ID
agm004469245
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
662.86
ų
Cell a
8.7191
Å
Cell b
8.7191
Å
Cell c
8.7191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl
Hf
8.00 · 50.0%
Al
8.00 · 50.0%

Energy & Stability

Energy above hull
1.6240
eV/atom
Formation energy
1.2151
eV/atom
Corrected total energy
-90.1500
eV
Raw total energy
-90.1500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1636
Total magnetisation
4.4593
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

HfAl

Computed at

2022-05-29 11:00:18.683088

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: agm004469245).

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 agm004469245
data_agm004469245
_cell_length_a     8.71913
_cell_length_b     8.71913
_cell_length_c     8.71913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.85638
_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 0.38123 0.38123 0.38123 1.00000
  Hf2 Hf 0.38123 0.61877 0.61877 1.00000
  Hf3 Hf 0.61877 0.38123 0.61877 1.00000
  Hf4 Hf 0.61877 0.61877 0.38123 1.00000
  Hf5 Hf 0.88123 0.88123 0.88123 1.00000
  Hf6 Hf 0.88123 0.11877 0.11877 1.00000
  Hf7 Hf 0.11877 0.88123 0.11877 1.00000
  Hf8 Hf 0.11877 0.11877 0.88123 1.00000
  Al1 Al 0.19145 0.19145 0.19145 1.00000
  Al2 Al 0.19145 0.80855 0.80855 1.00000
  Al3 Al 0.80855 0.19145 0.80855 1.00000
  Al4 Al 0.80855 0.80855 0.19145 1.00000
  Al5 Al 0.69145 0.69145 0.69145 1.00000
  Al6 Al 0.69145 0.30855 0.30855 1.00000
  Al7 Al 0.30855 0.69145 0.30855 1.00000
  Al8 Al 0.30855 0.30855 0.69145 1.00000
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