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HfSc3Al4

Alexandria ALEX

Alex-ID: agm005995398 · Space group: Pmma (#51)

Basic Information

Formula
HfSc3Al4
Alex-ID
agm005995398
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
306.56
ų
Cell a
5.0738
Å
Cell b
6.2186
Å
Cell c
9.7159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc3Al4
Sc
6.00 · 37.5%
Hf
2.00 · 12.5%
Al
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-94.2945
eV
Raw total energy
-94.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.2488
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

ScAl HfAl

Computed at

2023-09-14 04:06:29.023352

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: agm005995398).

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 agm005995398
data_agm005995398
_cell_length_a     5.07383
_cell_length_b     6.21862
_cell_length_c     9.71588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.55751
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.62191 0.00000 0.75000 1.00000
  Sc4 Sc 0.37809 0.00000 0.25000 1.00000
  Sc5 Sc 0.62524 0.50000 0.75000 1.00000
  Sc6 Sc 0.37476 0.50000 0.25000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.74636 0.00000 1.00000
  Al2 Al 0.50000 0.74636 0.50000 1.00000
  Al3 Al 0.50000 0.25364 0.00000 1.00000
  Al4 Al 0.50000 0.25364 0.50000 1.00000
  Al5 Al 0.13554 0.74699 0.75000 1.00000
  Al6 Al 0.86446 0.74699 0.25000 1.00000
  Al7 Al 0.86446 0.25301 0.25000 1.00000
  Al8 Al 0.13554 0.25301 0.75000 1.00000
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