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HfSc5Al3

Alexandria ALEX

Alex-ID: agm003567751 · Space group: P6_3/mcm (#193)

Basic Information

Formula
HfSc5Al3
Alex-ID
agm003567751
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
376.79
ų
Cell a
6.0939
Å
Cell b
8.4497
Å
Cell c
8.4496
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc5Al3
Hf
2.00 · 11.1%
Sc
10.00 · 55.6%
Al
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-111.5850
eV
Raw total energy
-111.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
22.2812
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Sc2Al Hf3Al HfAl

Computed at

2022-03-24 18:39:32.245288

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: agm003567751).

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 agm003567751
data_agm003567751
_cell_length_a     6.09392
_cell_length_b     8.44971
_cell_length_c     8.44961
_cell_angle_alpha  120.00040
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.79442
_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
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.66669 0.33338 1.00000
  Sc2 Sc 0.50000 0.33331 0.66662 1.00000
  Sc3 Sc 0.00000 0.33331 0.66662 1.00000
  Sc4 Sc 0.50000 0.66669 0.33338 1.00000
  Sc5 Sc 0.75000 0.66552 0.66552 1.00000
  Sc6 Sc 0.75000 0.00001 0.33448 1.00000
  Sc7 Sc 0.75000 0.33446 0.00000 1.00000
  Sc8 Sc 0.25000 0.33448 0.33448 1.00000
  Sc9 Sc 0.25000 0.99999 0.66552 1.00000
  Sc10 Sc 0.25000 0.66554 1.00000 1.00000
  Al1 Al 0.75000 0.32994 0.32993 1.00000
  Al2 Al 0.75000 0.00001 0.67007 1.00000
  Al3 Al 0.75000 0.67006 1.00000 1.00000
  Al4 Al 0.25000 0.67006 0.67007 1.00000
  Al5 Al 0.25000 0.99999 0.32993 1.00000
  Al6 Al 0.25000 0.32994 0.00000 1.00000
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