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Hf12ScAl3

Alexandria ALEX

Alex-ID: agm005906754 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf12ScAl3
Alex-ID
agm005906754
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
335.11
ų
Cell a
4.3773
Å
Cell b
4.3773
Å
Cell c
17.4892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12ScAl3
Hf
12.00 · 75.0%
Sc
1.00 · 6.3%
Al
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-139.3982
eV
Raw total energy
-139.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.6041
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Hf11Sc Sc2Al Hf3Al

Computed at

2023-07-19 10:24:56.860204

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: agm005906754).

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 agm005906754
data_agm005906754
_cell_length_a     4.37731
_cell_length_b     4.37731
_cell_length_c     17.48920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.10728
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.25544 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.74456 1.00000
  Hf5 Hf 0.50000 0.00000 0.13085 1.00000
  Hf6 Hf 0.50000 0.00000 0.37740 1.00000
  Hf7 Hf 0.50000 0.00000 0.62260 1.00000
  Hf8 Hf 0.50000 0.00000 0.86915 1.00000
  Hf9 Hf 0.00000 0.50000 0.13085 1.00000
  Hf10 Hf 0.00000 0.50000 0.37740 1.00000
  Hf11 Hf 0.00000 0.50000 0.62260 1.00000
  Hf12 Hf 0.00000 0.50000 0.86915 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.25355 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.74645 1.00000
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