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HfSc2Al

Alexandria ALEX

Alex-ID: agm005649330 · Space group: C2/m (#12)

Basic Information

Formula
HfSc2Al
Alex-ID
agm005649330
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.44
ų
Cell a
3.1871
Å
Cell b
5.9519
Å
Cell c
11.0983
Å
α angle
59.27
°
β angle
73.29
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc2Al
Hf
2.00 · 25.0%
Sc
4.00 · 50.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-54.3034
eV
Raw total energy
-54.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
9.2907
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_6065_spg2

Decomposition

Hf11Sc Sc2Al Hf3Al

Computed at

2023-07-14 15:10:21.434626

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: agm005649330).

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 agm005649330
data_agm005649330
_cell_length_a     3.18714
_cell_length_b     5.95186
_cell_length_c     11.09828
_cell_angle_alpha  59.26569
_cell_angle_beta   73.29487
_cell_angle_gamma  74.46164
_cell_volume       171.43994
_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 0.02890 0.74827 0.84681 1.00000
  Hf2 Hf 0.97110 0.25173 0.15319 1.00000
  Sc1 Sc 0.79512 0.72810 0.59029 1.00000
  Sc2 Sc 0.26934 0.73827 0.11182 1.00000
  Sc3 Sc 0.20488 0.27190 0.40971 1.00000
  Sc4 Sc 0.73066 0.26173 0.88818 1.00000
  Al1 Al 0.51626 0.77444 0.34654 1.00000
  Al2 Al 0.48374 0.22556 0.65346 1.00000
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